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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-ef05ece8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-ef05ece8/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -198.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086316 (E_RNA) where: Base-Base interactions energy: -101.873 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.025 local terms energy: -97.188153 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.355 (S_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: -201.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.050964 (E_RNA) where: Base-Base interactions energy: -122.372 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.202 local terms energy: -80.476739 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. 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: -168.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.560785 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.258 local terms energy: -86.111893 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.722 (S_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: -177.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.824968 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -49.700 Base-Backbone interact. energy: 0.834 local terms energy: -85.713606 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.103 (S_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: -183.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846820 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.057 local terms energy: -74.297590 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -9.077 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: -170.649892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.696771 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.212 local terms energy: -75.171314 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.047 (S_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: -175.152829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.152829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.326701 (E_RNA) where: Base-Base interactions energy: -96.614 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.151 local terms energy: -78.562330 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.174 (S_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: -146.547679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.547679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.846603 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -40.549 Base-Backbone interact. energy: 0.360 local terms energy: -63.596784 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.299 (S_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: -155.858027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.858027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858027 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -41.409 Base-Backbone interact. energy: 1.676 local terms energy: -61.453093 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -1.462 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: -143.278085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.278085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310311 (E_RNA) where: Base-Base interactions energy: -78.386 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.372 local terms energy: -64.551941 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -201.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.752443 (E_RNA) where: Base-Base interactions energy: -116.771 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.071 local terms energy: -84.909965 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.191 (S_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: -241.141338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.141338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324425 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.220 local terms energy: -79.661331 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. 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: -167.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.431200 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.286 local terms energy: -76.097012 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -194.553682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.633085 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.799 local terms energy: -81.889751 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -183.655156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.655156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.670503 (E_RNA) where: Base-Base interactions energy: -100.047 where: short stacking energy: -53.557 Base-Backbone interact. energy: 0.232 local terms energy: -83.855984 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -191.562517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.562517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.686558 (E_RNA) where: Base-Base interactions energy: -106.897 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.068 local terms energy: -84.721284 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.124 (S_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: -175.897939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.897939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.900314 (E_RNA) where: Base-Base interactions energy: -97.917 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.684 local terms energy: -77.299720 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -164.180729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.180729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.499995 (E_RNA) where: Base-Base interactions energy: -80.515 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.572 local terms energy: -83.412582 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -156.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.080452 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -43.678 Base-Backbone interact. energy: 0.461 local terms energy: -68.608095 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -162.860101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.068937 (E_RNA) where: Base-Base interactions energy: -83.496 where: short stacking energy: -45.202 Base-Backbone interact. energy: 0.398 local terms energy: -79.970276 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.209 (S_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: -259.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.561319 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.303 local terms energy: -95.388742 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.030 (S_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: -219.095936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206366 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.071 local terms energy: -99.332997 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -219.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.551546 (E_RNA) where: Base-Base interactions energy: -134.007 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.864 local terms energy: -84.680566 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -10.184 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -200.134990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.134990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.361484 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.778 local terms energy: -80.887569 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -189.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.964054 (E_RNA) where: Base-Base interactions energy: -109.459 where: short stacking energy: -56.629 Base-Backbone interact. energy: 1.509 local terms energy: -82.013958 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -192.347306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.347306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.347306 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.338 local terms energy: -73.111043 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -13.178 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -170.771319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.771319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.818246 (E_RNA) where: Base-Base interactions energy: -86.427 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.062 local terms energy: -84.328613 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.047 (S_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: -160.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.467292 (E_RNA) where: Base-Base interactions energy: -91.292 where: short stacking energy: -44.792 Base-Backbone interact. energy: -0.139 local terms energy: -69.036946 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -7.440 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -170.119756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.119756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.119756 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -46.004 Base-Backbone interact. energy: 2.575 local terms energy: -85.174802 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -149.535802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.535802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629542 (E_RNA) where: Base-Base interactions energy: -85.630 where: short stacking energy: -37.891 Base-Backbone interact. energy: -1.099 local terms energy: -62.901066 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.094 (S_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: -256.156079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.156079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.322740 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -65.681 Base-Backbone interact. energy: 2.136 local terms energy: -95.547205 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -260.228279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.228279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261015 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.028 local terms energy: -96.388356 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.033 (S_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: -194.087728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.087728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.087728 (E_RNA) where: Base-Base interactions energy: -109.651 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.111 local terms energy: -84.325929 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -14.921 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: 5 Temperature: 1.050000 Total energy: -196.321089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.321089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365105 (E_RNA) where: Base-Base interactions energy: -118.007 where: short stacking energy: -59.857 Base-Backbone interact. energy: -1.856 local terms energy: -76.502302 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.044 (S_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: -199.579090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.728321 (E_RNA) where: Base-Base interactions energy: -109.942 where: short stacking energy: -61.432 Base-Backbone interact. energy: 1.031 local terms energy: -90.817130 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -173.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.286480 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.476 local terms energy: -81.874088 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -179.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979898 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.150 local terms energy: -85.828478 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.309 (S_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: -173.050419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.050419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.105701 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.161 local terms energy: -75.542320 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.055 (S_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: -170.939474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.939474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.943862 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -45.101 Base-Backbone interact. energy: -0.216 local terms energy: -71.002569 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -160.706985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.706985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.723436 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.180 local terms energy: -73.428750 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -266.099504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.099504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.099504 (E_RNA) where: Base-Base interactions energy: -173.364 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.164 local terms energy: -92.571210 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -246.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.795263 (E_RNA) where: Base-Base interactions energy: -163.637 where: short stacking energy: -69.562 Base-Backbone interact. energy: 0.586 local terms energy: -83.744293 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.029 (S_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: 6 Temperature: 1.000000 Total energy: -271.941351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.941351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.197337 (E_RNA) where: Base-Base interactions energy: -177.683 where: short stacking energy: -70.147 Base-Backbone interact. energy: -1.726 local terms energy: -92.788659 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -201.546009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.567160 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.139 local terms energy: -86.795003 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.021 (S_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: 6 Temperature: 1.100000 Total energy: -194.189078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.189078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.310762 (E_RNA) where: Base-Base interactions energy: -106.494 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.077 local terms energy: -87.739857 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.122 (S_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: 6 Temperature: 1.150000 Total energy: -182.617183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.617183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.765736 (E_RNA) where: Base-Base interactions energy: -102.623 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.041 local terms energy: -80.102015 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.149 (S_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: -181.166319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.166319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.166383 (E_RNA) where: Base-Base interactions energy: -99.632 where: short stacking energy: -55.216 Base-Backbone interact. energy: 0.054 local terms energy: -81.588374 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -14.689 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -176.791296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.791296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.894665 (E_RNA) where: Base-Base interactions energy: -103.556 where: short stacking energy: -59.747 Base-Backbone interact. energy: 1.289 local terms energy: -74.627213 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -169.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.485083 (E_RNA) where: Base-Base interactions energy: -94.226 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.176 local terms energy: -75.083218 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -147.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.966072 (E_RNA) where: Base-Base interactions energy: -79.454 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.181 local terms energy: -68.330477 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -270.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333882 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.162 local terms energy: -103.373953 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -24.903 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -295.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.172643 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.281 local terms energy: -100.038605 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -264.768030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.768030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.871041 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.126 local terms energy: -95.591530 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.103 (S_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: 7 Temperature: 1.050000 Total energy: -249.220647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.409630 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.418 local terms energy: -77.461921 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -202.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.986520 (E_RNA) where: Base-Base interactions energy: -108.810 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.518 local terms energy: -93.658904 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.328 (S_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: 7 Temperature: 1.150000 Total energy: -182.811623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.811623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.811623 (E_RNA) where: Base-Base interactions energy: -100.671 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.105 local terms energy: -82.035890 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -154.321570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.321570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.321570 (E_RNA) where: Base-Base interactions energy: -90.800 where: short stacking energy: -41.729 Base-Backbone interact. energy: -0.431 local terms energy: -63.091023 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -167.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722556 (E_RNA) where: Base-Base interactions energy: -95.086 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.728 local terms energy: -73.365198 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -164.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.472853 (E_RNA) where: Base-Base interactions energy: -89.251 where: short stacking energy: -44.383 Base-Backbone interact. energy: 0.766 local terms energy: -75.988351 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -10.598 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -157.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.297050 (E_RNA) where: Base-Base interactions energy: -84.621 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.149 local terms energy: -72.526865 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.068 (S_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: -299.542806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.542806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.602355 (E_RNA) where: Base-Base interactions energy: -190.416 where: short stacking energy: -79.381 Base-Backbone interact. energy: -1.332 local terms energy: -107.854198 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -259.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.498657 (E_RNA) where: Base-Base interactions energy: -158.966 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.017 local terms energy: -100.515542 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -275.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.356564 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -79.945 Base-Backbone interact. energy: -3.711 local terms energy: -92.375909 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.749 (S_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: -252.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261038 (E_RNA) where: Base-Base interactions energy: -174.491 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.231 local terms energy: -77.539319 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -13.299 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -186.784993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830297 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -52.586 Base-Backbone interact. energy: -0.069 local terms energy: -83.866524 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -206.953161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.953161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.027534 (E_RNA) where: Base-Base interactions energy: -117.066 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.080 local terms energy: -89.881729 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.074 (S_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: 8 Temperature: 1.200000 Total energy: -172.426944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.426944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.512451 (E_RNA) where: Base-Base interactions energy: -87.964 where: short stacking energy: -45.833 Base-Backbone interact. energy: -0.113 local terms energy: -84.435019 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -9.852 Dist. restrs. and SS energy: 0.086 (S_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: 8 Temperature: 1.250000 Total energy: -168.513291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.513291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.929584 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.166 local terms energy: -69.135388 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -180.037158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.037158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.117906 (E_RNA) where: Base-Base interactions energy: -106.398 where: short stacking energy: -50.026 Base-Backbone interact. energy: 1.166 local terms energy: -74.886066 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -154.327278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.327278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.016983 (E_RNA) where: Base-Base interactions energy: -90.030 where: short stacking energy: -40.389 Base-Backbone interact. energy: 0.921 local terms energy: -65.907568 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.690 (S_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: -302.814373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.814373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839696 (E_RNA) where: Base-Base interactions energy: -194.950 where: short stacking energy: -79.978 Base-Backbone interact. energy: -1.302 local terms energy: -106.587807 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.025 (S_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: -272.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.089324 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -70.144 Base-Backbone interact. energy: 0.249 local terms energy: -87.776877 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. 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: -249.099656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.099656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.285163 (E_RNA) where: Base-Base interactions energy: -159.312 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.128 local terms energy: -89.845832 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.186 (S_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: 9 Temperature: 1.050000 Total energy: -257.432193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.702605 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.257 local terms energy: -86.981871 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -192.227268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.256108 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.455 local terms energy: -75.903393 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.029 (S_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: 9 Temperature: 1.150000 Total energy: -185.175360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.175360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.185843 (E_RNA) where: Base-Base interactions energy: -99.161 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.020 local terms energy: -86.004594 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.010 (S_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: 9 Temperature: 1.200000 Total energy: -180.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.559290 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -58.310 Base-Backbone interact. energy: -0.095 local terms energy: -81.172929 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -173.921750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.921750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.927479 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.208 local terms energy: -80.491385 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.006 (S_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: 9 Temperature: 1.300000 Total energy: -158.338856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.338856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.685750 (E_RNA) where: Base-Base interactions energy: -103.776 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.107 local terms energy: -54.803018 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -6.747 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -153.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.293470 (E_RNA) where: Base-Base interactions energy: -86.443 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.568 local terms energy: -66.282501 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.250 (S_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: 10 Temperature: 0.900000 Total energy: -300.902097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.902097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.964701 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -90.762 Base-Backbone interact. energy: -1.073 local terms energy: -102.097050 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -273.150124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.150124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.325801 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -66.443 Base-Backbone interact. energy: 0.316 local terms energy: -84.460315 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.176 (S_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: 10 Temperature: 1.000000 Total energy: -256.675537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.675537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.060350 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.361 local terms energy: -87.342020 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.385 (S_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: -254.145686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.145686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.145686 (E_RNA) where: Base-Base interactions energy: -158.050 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.154 local terms energy: -95.941626 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -23.486 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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -220.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.743658 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.342 local terms energy: -79.041336 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -182.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.562936 (E_RNA) where: Base-Base interactions energy: -98.974 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.260 local terms energy: -83.329495 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -171.392824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.453735 (E_RNA) where: Base-Base interactions energy: -94.773 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.284 local terms energy: -76.396918 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.061 (S_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: 10 Temperature: 1.250000 Total energy: -177.742199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.742199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.742199 (E_RNA) where: Base-Base interactions energy: -101.451 where: short stacking energy: -59.283 Base-Backbone interact. energy: 0.533 local terms energy: -76.824474 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -13.870 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -165.664955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.664955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.690197 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.077 local terms energy: -68.111625 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.025 (S_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: 10 Temperature: 1.350000 Total energy: -156.263183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.263183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.503682 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -43.583 Base-Backbone interact. energy: 0.483 local terms energy: -77.168282 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.240 (S_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: 11 Temperature: 0.900000 Total energy: -309.388342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.388342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.508966 (E_RNA) where: Base-Base interactions energy: -204.752 where: short stacking energy: -81.471 Base-Backbone interact. energy: -1.568 local terms energy: -103.188290 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.121 (S_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: 11 Temperature: 0.950000 Total energy: -258.177168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.177168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505442 (E_RNA) where: Base-Base interactions energy: -161.961 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.244 local terms energy: -97.300035 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -273.830806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.848494 (E_RNA) where: Base-Base interactions energy: -180.291 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.835 local terms energy: -92.722582 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.018 (S_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: 11 Temperature: 1.050000 Total energy: -227.985767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.985767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.044607 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.002 local terms energy: -88.756691 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -208.209370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.209370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376797 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.010 local terms energy: -80.234145 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.167 (S_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: 11 Temperature: 1.150000 Total energy: -190.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.269523 (E_RNA) where: Base-Base interactions energy: -112.676 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.220 local terms energy: -77.373091 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.029 (S_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: 11 Temperature: 1.200000 Total energy: -170.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.365497 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -53.877 Base-Backbone interact. energy: 5.889 local terms energy: -89.902918 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.073 (S_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: 11 Temperature: 1.250000 Total energy: -182.793948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.793948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.977517 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.352 local terms energy: -74.917916 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.184 (S_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: 11 Temperature: 1.300000 Total energy: -164.526362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.526362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.539808 (E_RNA) where: Base-Base interactions energy: -98.813 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.271 local terms energy: -65.455968 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.013 (S_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: 11 Temperature: 1.350000 Total energy: -145.762157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.762157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.119373 (E_RNA) where: Base-Base interactions energy: -77.823 where: short stacking energy: -43.704 Base-Backbone interact. energy: 4.502 local terms energy: -72.798887 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.357 (S_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: 12 Temperature: 0.900000 Total energy: -299.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.082399 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -86.488 Base-Backbone interact. energy: -1.281 local terms energy: -96.684254 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.022 (S_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: 12 Temperature: 0.950000 Total energy: -260.417882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362764 (E_RNA) where: Base-Base interactions energy: -182.882 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.140 local terms energy: -78.341279 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.945 (S_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: 12 Temperature: 1.000000 Total energy: -266.418846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.451193 (E_RNA) where: Base-Base interactions energy: -173.908 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.015 local terms energy: -92.528192 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -249.770567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.770567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.850333 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.684 local terms energy: -92.657421 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -199.200818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.202274 (E_RNA) where: Base-Base interactions energy: -101.140 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.177 local terms energy: -97.886033 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -181.106587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.180010 (E_RNA) where: Base-Base interactions energy: -97.335 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.115 local terms energy: -83.729550 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.073 (S_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: 12 Temperature: 1.200000 Total energy: -182.714696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.714696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.736696 (E_RNA) where: Base-Base interactions energy: -100.665 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.028 local terms energy: -82.044314 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.022 (S_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: 12 Temperature: 1.250000 Total energy: -172.907200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.907200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.921965 (E_RNA) where: Base-Base interactions energy: -97.977 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.082 local terms energy: -74.862746 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.015 (S_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: 12 Temperature: 1.300000 Total energy: -156.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123267 (E_RNA) where: Base-Base interactions energy: -86.121 where: short stacking energy: -46.931 Base-Backbone interact. energy: 1.061 local terms energy: -72.062968 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -2.344 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.423 (S_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: 12 Temperature: 1.350000 Total energy: -185.070609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.077526 (E_RNA) where: Base-Base interactions energy: -110.852 where: short stacking energy: -49.397 Base-Backbone interact. energy: -0.197 local terms energy: -74.028799 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.007 (S_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: 13 Temperature: 0.900000 Total energy: -293.793948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793948 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -87.294 Base-Backbone interact. energy: -0.838 local terms energy: -95.721528 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.660 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -282.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.582485 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -74.012 Base-Backbone interact. energy: 0.561 local terms energy: -85.692144 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.046 (S_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: 13 Temperature: 1.000000 Total energy: -271.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.713130 (E_RNA) where: Base-Base interactions energy: -174.431 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.161 local terms energy: -97.121239 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -20.559 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -214.213258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.213258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.240035 (E_RNA) where: Base-Base interactions energy: -120.146 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.012 local terms energy: -94.082163 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -241.797755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.797755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.797755 (E_RNA) where: Base-Base interactions energy: -160.014 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.168 local terms energy: -81.616226 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -14.086 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: 13 Temperature: 1.150000 Total energy: -178.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.957244 (E_RNA) where: Base-Base interactions energy: -105.512 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.312 local terms energy: -73.133060 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -175.297097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.297097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.117656 (E_RNA) where: Base-Base interactions energy: -87.546 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.192 local terms energy: -88.379497 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.821 (S_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: 13 Temperature: 1.250000 Total energy: -170.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.342993 (E_RNA) where: Base-Base interactions energy: -92.248 where: short stacking energy: -52.079 Base-Backbone interact. energy: 0.525 local terms energy: -78.619188 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.133 (S_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: 13 Temperature: 1.300000 Total energy: -153.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.640066 (E_RNA) where: Base-Base interactions energy: -86.551 where: short stacking energy: -39.816 Base-Backbone interact. energy: 1.905 local terms energy: -68.994705 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.129 (S_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: 13 Temperature: 1.350000 Total energy: -176.913264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.913264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.013291 (E_RNA) where: Base-Base interactions energy: -95.658 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.372 local terms energy: -81.983241 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 1.100 (S_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: 14 Temperature: 0.900000 Total energy: -299.880407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.880407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.880407 (E_RNA) where: Base-Base interactions energy: -191.737 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.964 local terms energy: -107.179024 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -25.793 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -278.635901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.635901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665046 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.350 local terms energy: -95.713947 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.029 (S_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: 14 Temperature: 1.000000 Total energy: -272.202464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.202464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215891 (E_RNA) where: Base-Base interactions energy: -170.348 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.164 local terms energy: -101.703871 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -194.328171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.328171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.362239 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -76.808 Base-Backbone interact. energy: -0.443 local terms energy: -77.638626 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -243.281539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.281539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.302813 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -66.832 Base-Backbone interact. energy: -0.274 local terms energy: -96.631244 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -191.469548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.469548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.624537 (E_RNA) where: Base-Base interactions energy: -111.520 where: short stacking energy: -54.581 Base-Backbone interact. energy: -0.310 local terms energy: -79.794699 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.155 (S_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: 14 Temperature: 1.200000 Total energy: -182.384314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.384314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.384314 (E_RNA) where: Base-Base interactions energy: -99.469 where: short stacking energy: -55.297 Base-Backbone interact. energy: 0.081 local terms energy: -82.997116 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -16.707 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -168.421183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.421183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.471026 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -51.699 Base-Backbone interact. energy: 1.442 local terms energy: -77.468011 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.050 (S_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: 14 Temperature: 1.300000 Total energy: -163.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.149909 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -55.401 Base-Backbone interact. energy: -0.233 local terms energy: -64.362059 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -147.441937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.441937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.472097 (E_RNA) where: Base-Base interactions energy: -82.332 where: short stacking energy: -37.749 Base-Backbone interact. energy: -1.006 local terms energy: -64.133712 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.030 (S_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: 15 Temperature: 0.900000 Total energy: -292.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.087862 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.342 local terms energy: -105.155596 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -21.179 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -273.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679934 (E_RNA) where: Base-Base interactions energy: -179.547 where: short stacking energy: -79.689 Base-Backbone interact. energy: 0.471 local terms energy: -94.603731 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -21.098 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -271.237559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.237559 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -82.611 Base-Backbone interact. energy: 0.306 local terms energy: -96.273594 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -247.611184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619610 (E_RNA) where: Base-Base interactions energy: -163.506 where: short stacking energy: -68.363 Base-Backbone interact. energy: 0.548 local terms energy: -84.661552 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -198.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.688281 (E_RNA) where: Base-Base interactions energy: -108.956 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.003 local terms energy: -89.728887 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -18.412 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: 15 Temperature: 1.150000 Total energy: -182.856594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.856594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.971949 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -53.421 Base-Backbone interact. energy: 0.314 local terms energy: -69.764010 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.115 (S_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: 15 Temperature: 1.200000 Total energy: -198.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944158 (E_RNA) where: Base-Base interactions energy: -108.281 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.131 local terms energy: -90.531774 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -172.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.277721 (E_RNA) where: Base-Base interactions energy: -94.380 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.071 local terms energy: -77.826664 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.011 (S_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: 15 Temperature: 1.300000 Total energy: -166.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.491837 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.171 local terms energy: -75.522790 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -158.250547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.250547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.346298 (E_RNA) where: Base-Base interactions energy: -82.433 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.167 local terms energy: -75.746220 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -290.258790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.258790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.258790 (E_RNA) where: Base-Base interactions energy: -190.853 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.029 local terms energy: -99.376177 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -22.384 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -294.161932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226345 (E_RNA) where: Base-Base interactions energy: -200.810 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.266 local terms energy: -93.149985 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.064 (S_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: -261.323567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.323567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.323567 (E_RNA) where: Base-Base interactions energy: -175.531 where: short stacking energy: -82.647 Base-Backbone interact. energy: -0.167 local terms energy: -85.624941 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -255.380192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.380192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.514956 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.788 local terms energy: -89.333322 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.135 (S_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: 16 Temperature: 1.100000 Total energy: -203.814843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.856782 (E_RNA) where: Base-Base interactions energy: -118.662 where: short stacking energy: -61.834 Base-Backbone interact. energy: -0.149 local terms energy: -85.045917 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.042 (S_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: 16 Temperature: 1.150000 Total energy: -192.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314310 (E_RNA) where: Base-Base interactions energy: -105.716 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.034 local terms energy: -86.563687 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.211 (S_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: 16 Temperature: 1.200000 Total energy: -180.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.789646 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -59.138 Base-Backbone interact. energy: 1.089 local terms energy: -81.471956 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.099 (S_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: 16 Temperature: 1.250000 Total energy: -167.883385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.883385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.138391 (E_RNA) where: Base-Base interactions energy: -106.221 where: short stacking energy: -49.473 Base-Backbone interact. energy: 1.441 local terms energy: -63.358330 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.255 (S_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: 16 Temperature: 1.300000 Total energy: -151.628844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.628844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.628844 (E_RNA) where: Base-Base interactions energy: -89.202 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.159 local terms energy: -62.268031 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -9.654 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -157.098750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.098750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.167170 (E_RNA) where: Base-Base interactions energy: -91.832 where: short stacking energy: -49.274 Base-Backbone interact. energy: -0.580 local terms energy: -64.755056 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -296.244186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.244186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.364404 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.294 local terms energy: -102.007662 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.120 (S_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: 17 Temperature: 0.950000 Total energy: -277.813752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.813752 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.309 local terms energy: -98.700855 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -18.477 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -270.159158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.175533 (E_RNA) where: Base-Base interactions energy: -177.551 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.728 local terms energy: -91.896244 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.016 (S_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: 17 Temperature: 1.050000 Total energy: -252.466023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.466023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638529 (E_RNA) where: Base-Base interactions energy: -167.571 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.200 local terms energy: -84.867496 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.173 (S_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: 17 Temperature: 1.100000 Total energy: -192.890546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.903483 (E_RNA) where: Base-Base interactions energy: -109.710 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.680 local terms energy: -82.513171 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.013 (S_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: 17 Temperature: 1.150000 Total energy: -178.776075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.776075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831906 (E_RNA) where: Base-Base interactions energy: -96.514 where: short stacking energy: -57.589 Base-Backbone interact. energy: -0.025 local terms energy: -82.292762 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.056 (S_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: 17 Temperature: 1.200000 Total energy: -196.311988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.311988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.368951 (E_RNA) where: Base-Base interactions energy: -115.837 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.379 local terms energy: -80.152657 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.057 (S_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: 17 Temperature: 1.250000 Total energy: -166.597874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.597874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.609642 (E_RNA) where: Base-Base interactions energy: -94.385 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.504 local terms energy: -71.720941 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.012 (S_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: 17 Temperature: 1.300000 Total energy: -152.809483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.809483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030509 (E_RNA) where: Base-Base interactions energy: -68.212 where: short stacking energy: -40.002 Base-Backbone interact. energy: -0.324 local terms energy: -84.494241 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -150.412697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.412697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.412697 (E_RNA) where: Base-Base interactions energy: -86.968 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.166 local terms energy: -63.279066 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -7.901 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: 18 Temperature: 0.900000 Total energy: -301.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840792 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.205 local terms energy: -95.739932 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.006 (S_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: 18 Temperature: 0.950000 Total energy: -261.173475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.173475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.230051 (E_RNA) where: Base-Base interactions energy: -162.080 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.471 local terms energy: -98.678791 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -276.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792796 (E_RNA) where: Base-Base interactions energy: -177.257 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.618 local terms energy: -98.917395 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -247.147166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.147166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.167668 (E_RNA) where: Base-Base interactions energy: -153.483 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.528 local terms energy: -93.156701 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -194.230982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.293199 (E_RNA) where: Base-Base interactions energy: -108.936 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.281 local terms energy: -85.076971 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -193.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.855038 (E_RNA) where: Base-Base interactions energy: -119.383 where: short stacking energy: -69.701 Base-Backbone interact. energy: 0.485 local terms energy: -74.956794 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.091 (S_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: 18 Temperature: 1.200000 Total energy: -168.367581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.494978 (E_RNA) where: Base-Base interactions energy: -85.448 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.011 local terms energy: -83.035721 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -171.959989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.959989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.047695 (E_RNA) where: Base-Base interactions energy: -103.805 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.221 local terms energy: -68.021868 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.088 (S_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: 18 Temperature: 1.300000 Total energy: -143.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.966065 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.512 local terms energy: -70.934935 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -153.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.934337 (E_RNA) where: Base-Base interactions energy: -86.372 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.290 local terms energy: -67.272359 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -300.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.445425 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -90.101 Base-Backbone interact. energy: 0.128 local terms energy: -100.216465 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.048 (S_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: -287.826449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.826449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248875 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.512 local terms energy: -105.640213 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.422 (S_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: 19 Temperature: 1.000000 Total energy: -266.741648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.741648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.936460 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.513 local terms energy: -97.429072 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.195 (S_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: 19 Temperature: 1.050000 Total energy: -263.279275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.279275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.315429 (E_RNA) where: Base-Base interactions energy: -171.345 where: short stacking energy: -64.607 Base-Backbone interact. energy: -0.293 local terms energy: -91.677696 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -188.224648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.224648 (E_RNA) where: Base-Base interactions energy: -112.859 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.203 local terms energy: -75.162302 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -10.962 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -164.318067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.350780 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -49.604 Base-Backbone interact. energy: -0.413 local terms energy: -72.873929 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.033 (S_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: 19 Temperature: 1.200000 Total energy: -178.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.913428 (E_RNA) where: Base-Base interactions energy: -93.877 where: short stacking energy: -61.327 Base-Backbone interact. energy: 0.618 local terms energy: -85.654331 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.236 (S_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: 19 Temperature: 1.250000 Total energy: -177.793269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793269 (E_RNA) where: Base-Base interactions energy: -107.715 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.228 local terms energy: -69.850317 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -6.713 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -147.261671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.261671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.261671 (E_RNA) where: Base-Base interactions energy: -79.369 where: short stacking energy: -37.346 Base-Backbone interact. energy: -0.596 local terms energy: -67.297015 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -6.347 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -158.521838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.521838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.545265 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.142 local terms energy: -61.858789 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -305.024331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.024331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.082570 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.268 local terms energy: -95.905305 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.058 (S_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: -284.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507183 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -89.275 Base-Backbone interact. energy: 1.053 local terms energy: -98.254385 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -26.101 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: 20 Temperature: 1.000000 Total energy: -271.440967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.440967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.953800 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -79.112 Base-Backbone interact. energy: -1.270 local terms energy: -100.875040 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.513 (S_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: 20 Temperature: 1.050000 Total energy: -264.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.869950 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.950 local terms energy: -83.409041 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.059 (S_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: 20 Temperature: 1.100000 Total energy: -193.931672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.931672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.002503 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.078 local terms energy: -86.642253 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.071 (S_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: 20 Temperature: 1.150000 Total energy: -198.232168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.232168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.440381 (E_RNA) where: Base-Base interactions energy: -110.385 where: short stacking energy: -62.138 Base-Backbone interact. energy: -0.016 local terms energy: -88.040084 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.208 (S_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: 20 Temperature: 1.200000 Total energy: -170.911760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.911760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.931139 (E_RNA) where: Base-Base interactions energy: -89.483 where: short stacking energy: -56.433 Base-Backbone interact. energy: 1.206 local terms energy: -82.653467 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.019 (S_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: 20 Temperature: 1.250000 Total energy: -173.259165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.259165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273739 (E_RNA) where: Base-Base interactions energy: -87.192 where: short stacking energy: -43.527 Base-Backbone interact. energy: -0.316 local terms energy: -85.765954 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.015 (S_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: 20 Temperature: 1.300000 Total energy: -170.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.242184 (E_RNA) where: Base-Base interactions energy: -108.000 where: short stacking energy: -50.010 Base-Backbone interact. energy: 0.691 local terms energy: -62.933167 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -169.517451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.517451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.547001 (E_RNA) where: Base-Base interactions energy: -103.328 where: short stacking energy: -41.125 Base-Backbone interact. energy: 0.001 local terms energy: -66.219665 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -301.540046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.558226 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -83.193 Base-Backbone interact. energy: 1.072 local terms energy: -94.390594 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.018 (S_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: -288.601812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.601812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629149 (E_RNA) where: Base-Base interactions energy: -186.980 where: short stacking energy: -82.283 Base-Backbone interact. energy: 0.616 local terms energy: -102.265021 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.027 (S_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: 21 Temperature: 1.000000 Total energy: -276.480449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.520410 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.207 local terms energy: -100.496851 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.040 (S_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: 21 Temperature: 1.050000 Total energy: -269.493926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544421 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.360 local terms energy: -88.605350 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.050 (S_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: 21 Temperature: 1.100000 Total energy: -184.238372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.238372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471073 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -51.533 Base-Backbone interact. energy: -0.532 local terms energy: -81.253483 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -181.499242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.639574 (E_RNA) where: Base-Base interactions energy: -105.177 where: short stacking energy: -52.332 Base-Backbone interact. energy: 0.816 local terms energy: -77.278747 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.140 (S_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: 21 Temperature: 1.200000 Total energy: -168.124114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.124114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.177349 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.456 local terms energy: -79.340891 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.053 (S_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: 21 Temperature: 1.250000 Total energy: -151.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.401551 (E_RNA) where: Base-Base interactions energy: -76.654 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.113 local terms energy: -74.634808 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -151.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.319910 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.334 local terms energy: -66.760154 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -162.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.219891 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -52.435 Base-Backbone interact. energy: 2.394 local terms energy: -73.588555 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -294.764893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.764893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.765346 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.307 local terms energy: -98.798459 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.531 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: 22 Temperature: 0.950000 Total energy: -283.489969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.489969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534611 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.104 local terms energy: -102.127205 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.045 (S_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: 22 Temperature: 1.000000 Total energy: -286.626441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.626441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.756434 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.435 local terms energy: -100.684885 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.130 (S_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: 22 Temperature: 1.050000 Total energy: -282.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.060959 (E_RNA) where: Base-Base interactions energy: -188.787 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.561 local terms energy: -93.713271 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -202.491413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556002 (E_RNA) where: Base-Base interactions energy: -116.298 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.056 local terms energy: -86.201758 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.065 (S_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: 22 Temperature: 1.150000 Total energy: -170.237258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.237258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.341818 (E_RNA) where: Base-Base interactions energy: -89.163 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.148 local terms energy: -81.030326 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.105 (S_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: 22 Temperature: 1.200000 Total energy: -165.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.384663 (E_RNA) where: Base-Base interactions energy: -95.266 where: short stacking energy: -54.649 Base-Backbone interact. energy: -0.176 local terms energy: -69.942312 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.006 (S_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: 22 Temperature: 1.250000 Total energy: -165.584843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.584843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.817076 (E_RNA) where: Base-Base interactions energy: -101.596 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.065 local terms energy: -64.156190 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.232 (S_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: 22 Temperature: 1.300000 Total energy: -163.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.727299 (E_RNA) where: Base-Base interactions energy: -94.481 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.189 local terms energy: -69.056899 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -159.628244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.628244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061654 (E_RNA) where: Base-Base interactions energy: -90.787 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.119 local terms energy: -69.155981 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -305.853269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.853269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936847 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.107 local terms energy: -100.686984 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.084 (S_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: 23 Temperature: 0.950000 Total energy: -284.264848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.265359 (E_RNA) where: Base-Base interactions energy: -190.973 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.552 local terms energy: -92.740789 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -282.377726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.377726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.412090 (E_RNA) where: Base-Base interactions energy: -187.810 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.223 local terms energy: -94.379738 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.034 (S_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: 23 Temperature: 1.050000 Total energy: -295.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743527 (E_RNA) where: Base-Base interactions energy: -189.960 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.162 local terms energy: -105.621318 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.409 (S_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: 23 Temperature: 1.100000 Total energy: -189.378786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.378786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.417448 (E_RNA) where: Base-Base interactions energy: -99.262 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.677 local terms energy: -89.478457 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.039 (S_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: 23 Temperature: 1.150000 Total energy: -186.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181471 (E_RNA) where: Base-Base interactions energy: -112.140 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.210 local terms energy: -73.831362 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.008 (S_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: 23 Temperature: 1.200000 Total energy: -172.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.736097 (E_RNA) where: Base-Base interactions energy: -91.418 where: short stacking energy: -49.336 Base-Backbone interact. energy: 0.392 local terms energy: -81.710204 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.144 (S_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: 23 Temperature: 1.250000 Total energy: -160.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.585658 (E_RNA) where: Base-Base interactions energy: -84.020 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.295 local terms energy: -76.270167 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.478 (S_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: 23 Temperature: 1.300000 Total energy: -151.353011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.353011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.653582 (E_RNA) where: Base-Base interactions energy: -78.634 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.062 local terms energy: -72.957113 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -142.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.607802 (E_RNA) where: Base-Base interactions energy: -84.151 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.212 local terms energy: -58.244579 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.212 (S_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: 24 Temperature: 0.900000 Total energy: -301.950800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.950800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.250453 (E_RNA) where: Base-Base interactions energy: -194.295 where: short stacking energy: -91.886 Base-Backbone interact. energy: -0.721 local terms energy: -107.235076 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -300.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.830510 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.194 local terms energy: -96.627083 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.029 (S_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: 24 Temperature: 1.000000 Total energy: -283.337813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.337813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.635237 (E_RNA) where: Base-Base interactions energy: -182.350 where: short stacking energy: -85.785 Base-Backbone interact. energy: 1.122 local terms energy: -102.407008 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.297 (S_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: 24 Temperature: 1.050000 Total energy: -288.428803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.428803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.449355 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.024 local terms energy: -97.776622 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.021 (S_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: 24 Temperature: 1.100000 Total energy: -185.028772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.028772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.031458 (E_RNA) where: Base-Base interactions energy: -95.206 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.279 local terms energy: -89.546698 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -190.561444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.595993 (E_RNA) where: Base-Base interactions energy: -103.071 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.178 local terms energy: -87.346976 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.035 (S_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: 24 Temperature: 1.200000 Total energy: -175.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.287044 (E_RNA) where: Base-Base interactions energy: -96.090 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.533 local terms energy: -78.663664 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.005 (S_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: 24 Temperature: 1.250000 Total energy: -170.177217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.177217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.190483 (E_RNA) where: Base-Base interactions energy: -90.689 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.166 local terms energy: -79.335661 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -156.079662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.079662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.094650 (E_RNA) where: Base-Base interactions energy: -93.954 where: short stacking energy: -42.855 Base-Backbone interact. energy: 0.705 local terms energy: -62.846142 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.015 (S_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: -151.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.390662 (E_RNA) where: Base-Base interactions energy: -82.996 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.085 local terms energy: -68.309532 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.169 (S_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: 25 Temperature: 0.900000 Total energy: -299.394056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.394056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.425904 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.863 local terms energy: -105.674419 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.032 (S_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: -297.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.238513 (E_RNA) where: Base-Base interactions energy: -190.206 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.054 local terms energy: -106.978210 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.037 (S_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: 25 Temperature: 1.000000 Total energy: -295.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.652119 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.946 local terms energy: -97.790500 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -22.473 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: 25 Temperature: 1.050000 Total energy: -189.695645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.695645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.703481 (E_RNA) where: Base-Base interactions energy: -101.468 where: short stacking energy: -63.184 Base-Backbone interact. energy: 0.085 local terms energy: -88.320451 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.008 (S_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: -296.758885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.758885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964314 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -81.411 Base-Backbone interact. energy: 0.970 local terms energy: -95.044769 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -193.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.555188 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.611 local terms energy: -73.575506 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -9.904 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: 25 Temperature: 1.200000 Total energy: -175.677337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.677337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.920657 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -51.609 Base-Backbone interact. energy: -0.029 local terms energy: -72.565481 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.243 (S_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: 25 Temperature: 1.250000 Total energy: -168.528783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.528783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.704767 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -47.542 Base-Backbone interact. energy: -0.322 local terms energy: -76.757609 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -144.141854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.141854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.214840 (E_RNA) where: Base-Base interactions energy: -81.365 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.081 local terms energy: -62.769139 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.073 (S_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: -164.843713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.843713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.903693 (E_RNA) where: Base-Base interactions energy: -101.966 where: short stacking energy: -59.601 Base-Backbone interact. energy: -1.502 local terms energy: -61.435709 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.060 (S_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: 26 Temperature: 0.900000 Total energy: -294.201066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201066 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -77.646 Base-Backbone interact. energy: -1.345 local terms energy: -97.436116 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -25.072 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: 26 Temperature: 0.950000 Total energy: -267.399780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.399780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.399780 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.041 local terms energy: -93.609193 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -20.138 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -295.075796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.075796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187844 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -86.305 Base-Backbone interact. energy: -1.240 local terms energy: -100.144873 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.112 (S_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: 26 Temperature: 1.050000 Total energy: -199.787267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.787267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820103 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.129 local terms energy: -84.832002 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.033 (S_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: -279.688406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.688406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.005656 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.088 local terms energy: -93.226608 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -176.305952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.305952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421974 (E_RNA) where: Base-Base interactions energy: -97.257 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.470 local terms energy: -78.695093 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.116 (S_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: 26 Temperature: 1.200000 Total energy: -166.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.832732 (E_RNA) where: Base-Base interactions energy: -94.282 where: short stacking energy: -46.526 Base-Backbone interact. energy: 1.257 local terms energy: -73.807596 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -176.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.349596 (E_RNA) where: Base-Base interactions energy: -97.640 where: short stacking energy: -50.393 Base-Backbone interact. energy: 0.208 local terms energy: -79.917382 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.401 (S_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: -174.080433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.080433 (E_RNA) where: Base-Base interactions energy: -93.114 where: short stacking energy: -53.773 Base-Backbone interact. energy: -0.933 local terms energy: -80.033361 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -11.426 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -153.266999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.266999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771297 (E_RNA) where: Base-Base interactions energy: -77.540 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.197 local terms energy: -76.033551 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.504 (S_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: 27 Temperature: 0.900000 Total energy: -294.356232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.589262 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.922 local terms energy: -101.359583 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.233 (S_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: 27 Temperature: 0.950000 Total energy: -289.684986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.684986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705890 (E_RNA) where: Base-Base interactions energy: -200.848 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.599 local terms energy: -88.258749 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.021 (S_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: 27 Temperature: 1.000000 Total energy: -262.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409208 (E_RNA) where: Base-Base interactions energy: -173.830 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.137 local terms energy: -88.441625 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.040 (S_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: 27 Temperature: 1.050000 Total energy: -256.694308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.694308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699964 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.283 local terms energy: -96.815078 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.006 (S_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: 27 Temperature: 1.100000 Total energy: -202.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.094463 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -69.044 Base-Backbone interact. energy: 0.367 local terms energy: -87.867539 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -175.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.968573 (E_RNA) where: Base-Base interactions energy: -93.212 where: short stacking energy: -48.190 Base-Backbone interact. energy: -0.524 local terms energy: -82.231997 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -181.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.445276 (E_RNA) where: Base-Base interactions energy: -100.533 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.212 local terms energy: -80.700069 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -167.477044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.477044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.768892 (E_RNA) where: Base-Base interactions energy: -93.838 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.239 local terms energy: -73.692009 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -154.068490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.068490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.124121 (E_RNA) where: Base-Base interactions energy: -96.657 where: short stacking energy: -49.105 Base-Backbone interact. energy: 2.148 local terms energy: -59.614834 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -164.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.169421 (E_RNA) where: Base-Base interactions energy: -88.260 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.031 local terms energy: -75.878591 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -290.600850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664707 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.391 local terms energy: -91.622601 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.064 (S_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: 28 Temperature: 0.950000 Total energy: -288.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.589445 (E_RNA) where: Base-Base interactions energy: -194.097 where: short stacking energy: -77.114 Base-Backbone interact. energy: -1.713 local terms energy: -92.778956 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -258.290065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.305625 (E_RNA) where: Base-Base interactions energy: -177.682 where: short stacking energy: -71.708 Base-Backbone interact. energy: 0.869 local terms energy: -81.492741 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -282.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250136 (E_RNA) where: Base-Base interactions energy: -199.081 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.259 local terms energy: -82.910366 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -185.077070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.077070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.077070 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.143 local terms energy: -79.018808 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -11.642 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: 28 Temperature: 1.150000 Total energy: -186.735290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.735290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.868901 (E_RNA) where: Base-Base interactions energy: -107.039 where: short stacking energy: -64.384 Base-Backbone interact. energy: 0.010 local terms energy: -79.840324 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.134 (S_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: 28 Temperature: 1.200000 Total energy: -177.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.128010 (E_RNA) where: Base-Base interactions energy: -100.390 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.173 local terms energy: -77.564316 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.141 (S_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: -167.949944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.949944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.949944 (E_RNA) where: Base-Base interactions energy: -100.578 where: short stacking energy: -46.609 Base-Backbone interact. energy: 0.208 local terms energy: -67.579892 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.904 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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -171.664156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.664156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.775292 (E_RNA) where: Base-Base interactions energy: -99.738 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.252 local terms energy: -71.785698 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -150.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.446055 (E_RNA) where: Base-Base interactions energy: -85.533 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.239 local terms energy: -64.673252 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -293.221059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.221059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.252647 (E_RNA) where: Base-Base interactions energy: -197.100 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.004 local terms energy: -96.148796 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -291.062902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.095341 (E_RNA) where: Base-Base interactions energy: -187.438 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.727 local terms energy: -102.929908 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -259.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960370 (E_RNA) where: Base-Base interactions energy: -173.229 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.640 local terms energy: -86.091156 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -272.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252155 (E_RNA) where: Base-Base interactions energy: -192.446 where: short stacking energy: -71.067 Base-Backbone interact. energy: -0.643 local terms energy: -79.162612 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -185.323304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.323304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386557 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.344 local terms energy: -84.024893 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -180.704131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.704131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.808039 (E_RNA) where: Base-Base interactions energy: -109.714 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.700 local terms energy: -70.393420 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -2.302 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.104 (S_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: 29 Temperature: 1.200000 Total energy: -215.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.844480 (E_RNA) where: Base-Base interactions energy: -140.848 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.868 local terms energy: -74.128817 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -13.614 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -178.119992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.119992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119992 (E_RNA) where: Base-Base interactions energy: -95.493 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.295 local terms energy: -82.331521 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -7.484 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: 29 Temperature: 1.300000 Total energy: -155.985654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.985654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.059783 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -43.589 Base-Backbone interact. energy: 0.488 local terms energy: -70.559081 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: 1.330 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -138.804473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804473 (E_RNA) where: Base-Base interactions energy: -74.489 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.328 local terms energy: -63.987863 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -2.174 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -281.040949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.040949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.040949 (E_RNA) where: Base-Base interactions energy: -188.868 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.837 local terms energy: -91.336163 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -14.255 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -294.879166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.879166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.888033 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.185 local terms energy: -98.644040 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -278.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.032033 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -85.195 Base-Backbone interact. energy: -0.292 local terms energy: -85.343573 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.016 (S_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: 30 Temperature: 1.050000 Total energy: -270.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.244924 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.889 local terms energy: -100.868266 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -254.005699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.005699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.064263 (E_RNA) where: Base-Base interactions energy: -175.298 where: short stacking energy: -75.534 Base-Backbone interact. energy: -0.127 local terms energy: -78.638921 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -1.611 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.059 (S_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: 30 Temperature: 1.150000 Total energy: -186.605990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.605990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.624733 (E_RNA) where: Base-Base interactions energy: -106.688 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.392 local terms energy: -79.544318 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -199.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.851772 (E_RNA) where: Base-Base interactions energy: -114.603 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.454 local terms energy: -84.794088 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.173 (S_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: 30 Temperature: 1.250000 Total energy: -167.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.283041 (E_RNA) where: Base-Base interactions energy: -88.654 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.033 local terms energy: -79.596107 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.418 (S_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: 30 Temperature: 1.300000 Total energy: -150.519087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.519087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.567447 (E_RNA) where: Base-Base interactions energy: -93.928 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.871 local terms energy: -55.767960 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -163.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.486111 (E_RNA) where: Base-Base interactions energy: -97.304 where: short stacking energy: -37.677 Base-Backbone interact. energy: 0.542 local terms energy: -66.724386 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: 0.039 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.099 (S_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: 31 Temperature: 0.900000 Total energy: -282.432421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.432421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.440884 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.711 local terms energy: -100.325287 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.008 (S_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: -287.846613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.846613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027456 (E_RNA) where: Base-Base interactions energy: -182.606 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.375 local terms energy: -105.046236 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.181 (S_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: 31 Temperature: 1.000000 Total energy: -301.456086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.456086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.697612 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.977 local terms energy: -93.411027 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.242 (S_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: 31 Temperature: 1.050000 Total energy: -278.666125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.666125 (E_RNA) where: Base-Base interactions energy: -182.314 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.384 local terms energy: -95.968184 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -20.359 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -256.509342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.558968 (E_RNA) where: Base-Base interactions energy: -168.757 where: short stacking energy: -74.704 Base-Backbone interact. energy: 0.127 local terms energy: -87.928623 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.050 (S_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: 31 Temperature: 1.150000 Total energy: -188.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.551203 (E_RNA) where: Base-Base interactions energy: -104.750 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.266 local terms energy: -83.535474 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -170.619350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.622709 (E_RNA) where: Base-Base interactions energy: -86.886 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.707 local terms energy: -83.030126 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.003 (S_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: 31 Temperature: 1.250000 Total energy: -164.526451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.526451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.534836 (E_RNA) where: Base-Base interactions energy: -91.204 where: short stacking energy: -40.984 Base-Backbone interact. energy: -0.442 local terms energy: -72.888858 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.008 (S_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: -173.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.570271 (E_RNA) where: Base-Base interactions energy: -101.727 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.010 local terms energy: -71.833083 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -138.324960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.324960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.497285 (E_RNA) where: Base-Base interactions energy: -77.542 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.348 local terms energy: -60.607722 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -1.824 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.172 (S_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: 32 Temperature: 0.900000 Total energy: -295.099720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.099720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.099720 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.417 local terms energy: -104.929091 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -26.761 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -292.895602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.895602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.999455 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.033 local terms energy: -104.315711 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -275.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.613192 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -69.694 Base-Backbone interact. energy: -1.495 local terms energy: -104.345947 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -24.358 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -288.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.714620 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.239 local terms energy: -94.587897 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.198 (S_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: -245.569520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.569520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.823062 (E_RNA) where: Base-Base interactions energy: -163.372 where: short stacking energy: -74.696 Base-Backbone interact. energy: 1.028 local terms energy: -83.478911 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.254 (S_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: 32 Temperature: 1.150000 Total energy: -189.637804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.637804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.860252 (E_RNA) where: Base-Base interactions energy: -118.665 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.201 local terms energy: -70.994416 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -172.065789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.065789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.104007 (E_RNA) where: Base-Base interactions energy: -102.005 where: short stacking energy: -55.533 Base-Backbone interact. energy: 0.302 local terms energy: -70.401590 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.038 (S_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: 32 Temperature: 1.250000 Total energy: -155.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.007200 (E_RNA) where: Base-Base interactions energy: -78.191 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.191 local terms energy: -77.624895 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -161.943440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.943440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988750 (E_RNA) where: Base-Base interactions energy: -89.501 where: short stacking energy: -46.813 Base-Backbone interact. energy: -0.138 local terms energy: -72.350091 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.045 (S_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: 32 Temperature: 1.350000 Total energy: -158.678252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.707899 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -36.114 Base-Backbone interact. energy: -0.157 local terms energy: -77.042334 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.030 (S_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: 33 Temperature: 0.900000 Total energy: -293.889334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.889334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.889334 (E_RNA) where: Base-Base interactions energy: -204.744 where: short stacking energy: -78.338 Base-Backbone interact. energy: 0.317 local terms energy: -89.461616 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -281.299352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.299352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.299352 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -71.069 Base-Backbone interact. energy: -1.097 local terms energy: -102.632358 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.736 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: 33 Temperature: 1.000000 Total energy: -272.374420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.374420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.398399 (E_RNA) where: Base-Base interactions energy: -177.394 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.273 local terms energy: -94.731993 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -288.764249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.764249 (E_RNA) where: Base-Base interactions energy: -200.564 where: short stacking energy: -89.451 Base-Backbone interact. energy: 0.588 local terms energy: -88.788533 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -26.516 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -278.992261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.011218 (E_RNA) where: Base-Base interactions energy: -194.742 where: short stacking energy: -85.592 Base-Backbone interact. energy: 3.496 local terms energy: -87.764668 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.019 (S_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: 33 Temperature: 1.150000 Total energy: -201.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.531123 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.188 local terms energy: -83.088880 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -174.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.814638 (E_RNA) where: Base-Base interactions energy: -101.299 where: short stacking energy: -48.330 Base-Backbone interact. energy: 0.187 local terms energy: -73.702311 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -164.192548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.192548 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.142 local terms energy: -67.834971 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -8.312 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -158.293361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.293361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.506507 (E_RNA) where: Base-Base interactions energy: -90.199 where: short stacking energy: -47.542 Base-Backbone interact. energy: -0.341 local terms energy: -67.966461 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.213 (S_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: 33 Temperature: 1.350000 Total energy: -152.004210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.030008 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.106 local terms energy: -58.604027 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.026 (S_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: 34 Temperature: 0.900000 Total energy: -289.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.295368 (E_RNA) where: Base-Base interactions energy: -204.808 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.778 local terms energy: -83.709811 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -284.561449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.561449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.615907 (E_RNA) where: Base-Base interactions energy: -181.105 where: short stacking energy: -82.514 Base-Backbone interact. energy: 0.023 local terms energy: -103.533626 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.054 (S_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: 34 Temperature: 1.000000 Total energy: -284.547759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.626278 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.799 local terms energy: -87.350643 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.079 (S_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: 34 Temperature: 1.050000 Total energy: -287.961423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.961423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.991211 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -58.456 Base-Backbone interact. energy: -0.760 local terms energy: -82.574653 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.030 (S_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: 34 Temperature: 1.100000 Total energy: -256.483714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.483714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.560278 (E_RNA) where: Base-Base interactions energy: -171.432 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.122 local terms energy: -85.006753 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.077 (S_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: 34 Temperature: 1.150000 Total energy: -214.626116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.752464 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -72.539 Base-Backbone interact. energy: 0.552 local terms energy: -96.374387 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -160.777651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.777651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.977843 (E_RNA) where: Base-Base interactions energy: -96.240 where: short stacking energy: -48.259 Base-Backbone interact. energy: -0.337 local terms energy: -64.401446 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.200 (S_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: 34 Temperature: 1.250000 Total energy: -183.770335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.770335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819221 (E_RNA) where: Base-Base interactions energy: -100.851 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.334 local terms energy: -82.634088 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.049 (S_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: 34 Temperature: 1.300000 Total energy: -156.277376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.277376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300503 (E_RNA) where: Base-Base interactions energy: -80.246 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.153 local terms energy: -75.901681 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.023 (S_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: 34 Temperature: 1.350000 Total energy: -168.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.385563 (E_RNA) where: Base-Base interactions energy: -91.634 where: short stacking energy: -51.890 Base-Backbone interact. energy: 0.800 local terms energy: -77.551751 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.031 (S_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: 35 Temperature: 0.900000 Total energy: -292.060346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.060346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.060346 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -81.092 Base-Backbone interact. energy: -1.188 local terms energy: -94.545642 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -22.631 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -302.208882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208882 (E_RNA) where: Base-Base interactions energy: -200.009 where: short stacking energy: -78.807 Base-Backbone interact. energy: 0.057 local terms energy: -102.256925 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -20.726 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -283.420733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.420733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.470447 (E_RNA) where: Base-Base interactions energy: -183.537 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.543 local terms energy: -100.390393 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 1.050 (S_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: 35 Temperature: 1.050000 Total energy: -288.913879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.913879 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -75.023 Base-Backbone interact. energy: -1.143 local terms energy: -82.753025 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -17.571 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -244.674309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.674309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.674309 (E_RNA) where: Base-Base interactions energy: -161.585 where: short stacking energy: -73.417 Base-Backbone interact. energy: -1.253 local terms energy: -81.836276 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -221.179871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.179871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.361797 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.012 local terms energy: -84.522828 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -171.370875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.370875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.391178 (E_RNA) where: Base-Base interactions energy: -95.730 where: short stacking energy: -55.568 Base-Backbone interact. energy: 0.968 local terms energy: -76.628619 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.020 (S_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: 35 Temperature: 1.250000 Total energy: -168.505851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.560340 (E_RNA) where: Base-Base interactions energy: -94.949 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.607 local terms energy: -73.004886 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.054 (S_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: 35 Temperature: 1.300000 Total energy: -149.973460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.040443 (E_RNA) where: Base-Base interactions energy: -87.304 where: short stacking energy: -45.376 Base-Backbone interact. energy: -0.556 local terms energy: -62.180923 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.067 (S_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: 35 Temperature: 1.350000 Total energy: -163.942189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.942189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947374 (E_RNA) where: Base-Base interactions energy: -89.644 where: short stacking energy: -43.236 Base-Backbone interact. energy: 0.149 local terms energy: -74.452119 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.005 (S_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: 36 Temperature: 0.900000 Total energy: -303.325116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.325116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343521 (E_RNA) where: Base-Base interactions energy: -203.148 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.340 local terms energy: -99.855518 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.018 (S_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: -285.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569154 (E_RNA) where: Base-Base interactions energy: -200.188 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.437 local terms energy: -84.944140 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -294.305002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.305002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.344040 (E_RNA) where: Base-Base interactions energy: -205.019 where: short stacking energy: -79.946 Base-Backbone interact. energy: -2.683 local terms energy: -86.641877 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.039 (S_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: 36 Temperature: 1.050000 Total energy: -280.322017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.322017 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -85.941 Base-Backbone interact. energy: -1.117 local terms energy: -93.203250 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -26.856 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -254.338058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.338058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413725 (E_RNA) where: Base-Base interactions energy: -163.585 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.203 local terms energy: -90.625996 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.076 (S_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: 36 Temperature: 1.150000 Total energy: -224.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.343420 (E_RNA) where: Base-Base interactions energy: -141.957 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.975 local terms energy: -81.410980 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.267 (S_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: -187.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.646457 (E_RNA) where: Base-Base interactions energy: -95.978 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.027 local terms energy: -91.641378 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -167.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.285965 (E_RNA) where: Base-Base interactions energy: -91.911 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.465 local terms energy: -74.909310 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -165.082606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.473211 (E_RNA) where: Base-Base interactions energy: -89.997 where: short stacking energy: -54.160 Base-Backbone interact. energy: -0.332 local terms energy: -75.144381 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -159.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.536766 (E_RNA) where: Base-Base interactions energy: -86.942 where: short stacking energy: -60.058 Base-Backbone interact. energy: -0.217 local terms energy: -73.377591 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 1.194 (S_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: 37 Temperature: 0.900000 Total energy: -318.600104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633223 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -72.348 Base-Backbone interact. energy: -1.554 local terms energy: -95.213609 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.033 (S_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: 37 Temperature: 0.950000 Total energy: -296.212180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.212180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.354868 (E_RNA) where: Base-Base interactions energy: -196.803 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.901 local terms energy: -98.651218 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.143 (S_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: 37 Temperature: 1.000000 Total energy: -295.999401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.999401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.001713 (E_RNA) where: Base-Base interactions energy: -203.610 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.752 local terms energy: -91.638926 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.002 (S_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: 37 Temperature: 1.050000 Total energy: -276.200773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.200773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221970 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.759 local terms energy: -91.470690 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -282.512955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.537094 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.552 local terms energy: -84.310926 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.024 (S_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: 37 Temperature: 1.150000 Total energy: -227.187161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.187161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317056 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -71.198 Base-Backbone interact. energy: 0.981 local terms energy: -78.431051 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.130 (S_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: -155.333836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.333836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.349484 (E_RNA) where: Base-Base interactions energy: -83.811 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.319 local terms energy: -71.219378 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -157.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.877947 (E_RNA) where: Base-Base interactions energy: -97.306 where: short stacking energy: -46.119 Base-Backbone interact. energy: 3.606 local terms energy: -64.177933 where: bonds (distance) C4'-P energy: -6.332 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.002 (S_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: 37 Temperature: 1.300000 Total energy: -155.735837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.735837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.753665 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.081 local terms energy: -64.303392 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -162.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.905133 (E_RNA) where: Base-Base interactions energy: -90.787 where: short stacking energy: -45.221 Base-Backbone interact. energy: -1.322 local terms energy: -70.795609 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.498 (S_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: 38 Temperature: 0.900000 Total energy: -304.174696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.174696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307400 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -75.374 Base-Backbone interact. energy: -0.691 local terms energy: -92.735903 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.133 (S_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: 38 Temperature: 0.950000 Total energy: -307.501294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.501294 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.809 local terms energy: -101.695435 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -22.031 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -280.658400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658400 (E_RNA) where: Base-Base interactions energy: -177.734 where: short stacking energy: -78.206 Base-Backbone interact. energy: 0.890 local terms energy: -103.814209 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.743 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -281.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.545117 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.472 local terms energy: -84.206211 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.145 (S_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: 38 Temperature: 1.100000 Total energy: -259.128668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.128668 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.343 local terms energy: -90.616129 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -202.315715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.425860 (E_RNA) where: Base-Base interactions energy: -127.987 where: short stacking energy: -46.295 Base-Backbone interact. energy: -0.466 local terms energy: -73.973439 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.110 (S_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: 38 Temperature: 1.200000 Total energy: -169.012551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.061957 (E_RNA) where: Base-Base interactions energy: -100.836 where: short stacking energy: -60.827 Base-Backbone interact. energy: 1.148 local terms energy: -69.373776 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.049 (S_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: -164.331777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.331777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.332661 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -41.865 Base-Backbone interact. energy: -0.093 local terms energy: -85.560623 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.001 (S_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: 38 Temperature: 1.300000 Total energy: -153.850494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.850494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.850494 (E_RNA) where: Base-Base interactions energy: -81.877 where: short stacking energy: -44.003 Base-Backbone interact. energy: 0.334 local terms energy: -72.307907 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -9.198 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -163.078281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.078281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108431 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.130 local terms energy: -82.577299 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.030 (S_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: 39 Temperature: 0.900000 Total energy: -304.667222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.667222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.676968 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -72.237 Base-Backbone interact. energy: 0.317 local terms energy: -94.851623 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.010 (S_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: 39 Temperature: 0.950000 Total energy: -296.373438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.494625 (E_RNA) where: Base-Base interactions energy: -204.101 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.447 local terms energy: -91.946466 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -281.646672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.646672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.733068 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.892 local terms energy: -92.682141 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.086 (S_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: 39 Temperature: 1.050000 Total energy: -284.042580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.042580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.042580 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -92.642 Base-Backbone interact. energy: 0.481 local terms energy: -101.336895 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -27.297 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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -276.449552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.449552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.449552 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.337 local terms energy: -86.374955 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -14.150 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: 39 Temperature: 1.150000 Total energy: -173.144175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.144175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.170470 (E_RNA) where: Base-Base interactions energy: -89.244 where: short stacking energy: -46.132 Base-Backbone interact. energy: -0.314 local terms energy: -83.612755 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.026 (S_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: 39 Temperature: 1.200000 Total energy: -195.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.460943 (E_RNA) where: Base-Base interactions energy: -108.343 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.066 local terms energy: -87.052142 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.038 (S_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: 39 Temperature: 1.250000 Total energy: -179.053228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.247658 (E_RNA) where: Base-Base interactions energy: -98.992 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.402 local terms energy: -79.853754 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.194 (S_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: -149.441942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.441942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.762977 (E_RNA) where: Base-Base interactions energy: -82.204 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.266 local terms energy: -67.293456 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -160.406169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.406169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544596 (E_RNA) where: Base-Base interactions energy: -91.574 where: short stacking energy: -41.009 Base-Backbone interact. energy: -0.422 local terms energy: -68.549130 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.138 (S_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: 40 Temperature: 0.900000 Total energy: -305.021795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.021795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.021795 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.373 local terms energy: -88.422938 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -19.038 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -294.013552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.013552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.113656 (E_RNA) where: Base-Base interactions energy: -196.711 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.667 local terms energy: -96.735490 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -276.642285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.649968 (E_RNA) where: Base-Base interactions energy: -179.207 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.014 local terms energy: -97.429685 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.008 (S_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: 40 Temperature: 1.050000 Total energy: -253.771159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.797344 (E_RNA) where: Base-Base interactions energy: -158.471 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.886 local terms energy: -94.440131 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.026 (S_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: 40 Temperature: 1.100000 Total energy: -286.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503249 (E_RNA) where: Base-Base interactions energy: -193.024 where: short stacking energy: -86.320 Base-Backbone interact. energy: 0.071 local terms energy: -93.550251 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -189.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.547058 (E_RNA) where: Base-Base interactions energy: -103.884 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.282 local terms energy: -85.380720 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -14.494 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -173.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.289646 (E_RNA) where: Base-Base interactions energy: -96.616 where: short stacking energy: -57.182 Base-Backbone interact. energy: 0.690 local terms energy: -77.363968 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -13.331 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -177.005532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.005532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.026734 (E_RNA) where: Base-Base interactions energy: -99.829 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.284 local terms energy: -76.913325 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.021 (S_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: 40 Temperature: 1.300000 Total energy: -146.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.126217 (E_RNA) where: Base-Base interactions energy: -82.926 where: short stacking energy: -42.574 Base-Backbone interact. energy: -0.153 local terms energy: -63.046733 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.029 (S_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: 40 Temperature: 1.350000 Total energy: -148.252657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.252657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.252657 (E_RNA) where: Base-Base interactions energy: -85.238 where: short stacking energy: -46.850 Base-Backbone interact. energy: 0.463 local terms energy: -63.477670 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -2.784 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -309.141126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.141126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248099 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -67.976 Base-Backbone interact. energy: -0.239 local terms energy: -93.073293 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.107 (S_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: 41 Temperature: 0.950000 Total energy: -301.127312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.127312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.136077 (E_RNA) where: Base-Base interactions energy: -205.984 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.456 local terms energy: -94.696311 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -277.163549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.163549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.163549 (E_RNA) where: Base-Base interactions energy: -175.319 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.293 local terms energy: -101.551268 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -21.908 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -314.912568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.912568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.935732 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.792 local terms energy: -96.652502 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.023 (S_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: 41 Temperature: 1.100000 Total energy: -258.421860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.421860 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -71.273 Base-Backbone interact. energy: 1.507 local terms energy: -91.854120 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -20.316 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -173.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.083007 (E_RNA) where: Base-Base interactions energy: -92.551 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.414 local terms energy: -80.118009 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -175.010083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.010083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.086026 (E_RNA) where: Base-Base interactions energy: -96.842 where: short stacking energy: -52.625 Base-Backbone interact. energy: -0.234 local terms energy: -78.009699 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.076 (S_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: 41 Temperature: 1.250000 Total energy: -164.447975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478235 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -44.760 Base-Backbone interact. energy: 0.727 local terms energy: -85.023343 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.030 (S_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: 41 Temperature: 1.300000 Total energy: -146.049433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.049433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050459 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.177 local terms energy: -68.747307 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.001 (S_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: 41 Temperature: 1.350000 Total energy: -155.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.798548 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -51.906 Base-Backbone interact. energy: 0.173 local terms energy: -63.736182 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.011 (S_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: 42 Temperature: 0.900000 Total energy: -326.479036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.479036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569698 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -90.157 Base-Backbone interact. energy: 2.590 local terms energy: -100.000966 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -307.542003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553584 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.401 local terms energy: -92.041302 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.012 (S_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: 42 Temperature: 1.000000 Total energy: -313.292211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.314865 (E_RNA) where: Base-Base interactions energy: -227.618 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.839 local terms energy: -84.857913 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -254.935090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.935090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.432099 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.049 local terms energy: -97.905057 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.497 (S_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: 42 Temperature: 1.100000 Total energy: -259.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.544127 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.517 local terms energy: -72.481295 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -18.833 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: 42 Temperature: 1.150000 Total energy: -182.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.002457 (E_RNA) where: Base-Base interactions energy: -110.520 where: short stacking energy: -38.631 Base-Backbone interact. energy: -1.114 local terms energy: -71.368303 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -167.926362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.926362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.926362 (E_RNA) where: Base-Base interactions energy: -99.695 where: short stacking energy: -52.186 Base-Backbone interact. energy: -0.036 local terms energy: -68.196096 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -10.832 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -167.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.624733 (E_RNA) where: Base-Base interactions energy: -103.884 where: short stacking energy: -54.953 Base-Backbone interact. energy: 2.848 local terms energy: -66.588888 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.186 (S_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: 42 Temperature: 1.300000 Total energy: -154.713049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.713049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.763153 (E_RNA) where: Base-Base interactions energy: -74.294 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.227 local terms energy: -80.241754 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -142.869765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.869765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.990374 (E_RNA) where: Base-Base interactions energy: -77.664 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.660 local terms energy: -64.666612 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.121 (S_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: 43 Temperature: 0.900000 Total energy: -318.316726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.316726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326045 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.149 local terms energy: -100.325204 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -298.093554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093554 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.950 local terms energy: -94.071626 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.356 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -313.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.054004 (E_RNA) where: Base-Base interactions energy: -224.651 where: short stacking energy: -79.013 Base-Backbone interact. energy: 0.487 local terms energy: -88.889562 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.049 (S_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: 43 Temperature: 1.050000 Total energy: -251.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.783117 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.096 local terms energy: -85.133126 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -17.317 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -269.496069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.496069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.533672 (E_RNA) where: Base-Base interactions energy: -173.174 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.330 local terms energy: -96.029630 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.038 (S_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: 43 Temperature: 1.150000 Total energy: -189.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.879157 (E_RNA) where: Base-Base interactions energy: -108.646 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.112 local terms energy: -81.121223 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.063 (S_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: 43 Temperature: 1.200000 Total energy: -167.377685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.377685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.448835 (E_RNA) where: Base-Base interactions energy: -98.316 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.438 local terms energy: -68.695087 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.071 (S_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: 43 Temperature: 1.250000 Total energy: -162.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107013 (E_RNA) where: Base-Base interactions energy: -85.060 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.322 local terms energy: -77.724883 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.144 (S_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: 43 Temperature: 1.300000 Total energy: -174.498499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.559747 (E_RNA) where: Base-Base interactions energy: -99.117 where: short stacking energy: -60.182 Base-Backbone interact. energy: -1.014 local terms energy: -74.428288 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -152.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262680 (E_RNA) where: Base-Base interactions energy: -78.726 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.172 local terms energy: -73.364518 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -6.018 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -326.012997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.012997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.111808 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.943 local terms energy: -98.819162 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -304.012631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.075518 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.558 local terms energy: -101.816567 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -247.139280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139280 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.206 local terms energy: -92.626805 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -22.581 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -293.961638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.032988 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.311 local terms energy: -81.707426 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -240.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.160210 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.083 local terms energy: -88.023426 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.009 (S_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: 44 Temperature: 1.150000 Total energy: -201.304281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.304281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.363483 (E_RNA) where: Base-Base interactions energy: -111.034 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.110 local terms energy: -90.219074 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.059 (S_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: 44 Temperature: 1.200000 Total energy: -180.740952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780527 (E_RNA) where: Base-Base interactions energy: -98.601 where: short stacking energy: -57.591 Base-Backbone interact. energy: 0.354 local terms energy: -82.534083 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.040 (S_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: 44 Temperature: 1.250000 Total energy: -163.871712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.871712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.042848 (E_RNA) where: Base-Base interactions energy: -88.836 where: short stacking energy: -52.171 Base-Backbone interact. energy: -0.881 local terms energy: -74.325404 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.171 (S_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: 44 Temperature: 1.300000 Total energy: -166.980080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.980080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.906177 (E_RNA) where: Base-Base interactions energy: -79.407 where: short stacking energy: -54.888 Base-Backbone interact. energy: 0.254 local terms energy: -88.753494 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -155.555618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.555618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.417416 (E_RNA) where: Base-Base interactions energy: -84.484 where: short stacking energy: -52.344 Base-Backbone interact. energy: 0.714 local terms energy: -72.647299 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.862 (S_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: 45 Temperature: 0.900000 Total energy: -325.559369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.559369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.559369 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -99.590 Base-Backbone interact. energy: -1.300 local terms energy: -98.317418 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -263.147126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.147126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.247088 (E_RNA) where: Base-Base interactions energy: -166.091 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.308 local terms energy: -96.848569 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.100 (S_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: 45 Temperature: 1.000000 Total energy: -298.019077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.019077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.085554 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -78.157 Base-Backbone interact. energy: -1.192 local terms energy: -98.964020 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.066 (S_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: 45 Temperature: 1.050000 Total energy: -282.661229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.661229 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -74.964 Base-Backbone interact. energy: -0.751 local terms energy: -92.316382 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -267.983488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.983488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.983488 (E_RNA) where: Base-Base interactions energy: -179.132 where: short stacking energy: -84.890 Base-Backbone interact. energy: 1.182 local terms energy: -90.033969 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -19.938 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -168.513100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.513100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.588089 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.131 local terms energy: -73.926960 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.075 (S_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: 45 Temperature: 1.200000 Total energy: -169.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.823582 (E_RNA) where: Base-Base interactions energy: -95.305 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.311 local terms energy: -74.207568 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -6.545 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -168.593336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.593336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.594176 (E_RNA) where: Base-Base interactions energy: -97.217 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.098 local terms energy: -71.279277 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -152.121104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.121104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.157322 (E_RNA) where: Base-Base interactions energy: -86.917 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.168 local terms energy: -65.072027 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -161.378824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.583040 (E_RNA) where: Base-Base interactions energy: -82.684 where: short stacking energy: -42.100 Base-Backbone interact. energy: 0.864 local terms energy: -79.762845 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.204 (S_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: 46 Temperature: 0.900000 Total energy: -331.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.567179 (E_RNA) where: Base-Base interactions energy: -228.506 where: short stacking energy: -84.425 Base-Backbone interact. energy: 0.194 local terms energy: -103.255452 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -278.325586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.325586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.367620 (E_RNA) where: Base-Base interactions energy: -177.360 where: short stacking energy: -88.997 Base-Backbone interact. energy: -0.179 local terms energy: -100.828308 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -293.712633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.766832 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.265 local terms energy: -98.229057 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.054 (S_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: 46 Temperature: 1.050000 Total energy: -275.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.295827 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -61.221 Base-Backbone interact. energy: -0.478 local terms energy: -93.292101 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -13.642 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -266.305561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.482509 (E_RNA) where: Base-Base interactions energy: -179.735 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.712 local terms energy: -86.035134 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.177 (S_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: 46 Temperature: 1.150000 Total energy: -173.253746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.424212 (E_RNA) where: Base-Base interactions energy: -101.490 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.402 local terms energy: -71.532156 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -190.262354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.262354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267645 (E_RNA) where: Base-Base interactions energy: -109.694 where: short stacking energy: -61.373 Base-Backbone interact. energy: -1.079 local terms energy: -79.493830 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.005 (S_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: 46 Temperature: 1.250000 Total energy: -177.842147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.842147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.853781 (E_RNA) where: Base-Base interactions energy: -103.940 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.099 local terms energy: -73.814852 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -151.087060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.087060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.139826 (E_RNA) where: Base-Base interactions energy: -88.128 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.159 local terms energy: -62.853033 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -146.054984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.054984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.093314 (E_RNA) where: Base-Base interactions energy: -87.110 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.699 local terms energy: -58.283939 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.038 (S_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: 47 Temperature: 0.900000 Total energy: -321.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336079 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -92.376 Base-Backbone interact. energy: 0.345 local terms energy: -106.269054 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -259.526200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.544920 (E_RNA) where: Base-Base interactions energy: -165.901 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.321 local terms energy: -93.323171 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -291.537969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571749 (E_RNA) where: Base-Base interactions energy: -204.513 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.177 local terms energy: -86.881463 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.034 (S_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: 47 Temperature: 1.050000 Total energy: -272.711940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.711940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.800953 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -75.393 Base-Backbone interact. energy: 0.164 local terms energy: -86.537220 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.089 (S_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: 47 Temperature: 1.100000 Total energy: -271.608628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.608628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.608628 (E_RNA) where: Base-Base interactions energy: -192.295 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.146 local terms energy: -79.167621 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -184.356974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.356974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.356974 (E_RNA) where: Base-Base interactions energy: -96.274 where: short stacking energy: -55.609 Base-Backbone interact. energy: -0.137 local terms energy: -87.946147 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -13.158 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -184.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.567989 (E_RNA) where: Base-Base interactions energy: -101.584 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.237 local terms energy: -82.746196 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.004 (S_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: 47 Temperature: 1.250000 Total energy: -164.753905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.753905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.785043 (E_RNA) where: Base-Base interactions energy: -95.351 where: short stacking energy: -49.558 Base-Backbone interact. energy: -0.161 local terms energy: -69.273135 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.031 (S_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: 47 Temperature: 1.300000 Total energy: -166.392167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433036 (E_RNA) where: Base-Base interactions energy: -93.098 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.593 local terms energy: -72.741763 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -162.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.308267 (E_RNA) where: Base-Base interactions energy: -84.029 where: short stacking energy: -47.173 Base-Backbone interact. energy: -0.166 local terms energy: -78.112934 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.045 (S_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: 48 Temperature: 0.900000 Total energy: -325.151883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151883 (E_RNA) where: Base-Base interactions energy: -221.291 where: short stacking energy: -94.779 Base-Backbone interact. energy: 4.004 local terms energy: -107.864972 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -264.792057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.792057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807890 (E_RNA) where: Base-Base interactions energy: -162.929 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.070 local terms energy: -101.809431 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -276.378840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458723 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.300 local terms energy: -84.112323 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -2.195 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.080 (S_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: 48 Temperature: 1.050000 Total energy: -277.725877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.725877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.737584 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -76.247 Base-Backbone interact. energy: 2.820 local terms energy: -90.125400 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.012 (S_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: 48 Temperature: 1.100000 Total energy: -291.648631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.648631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743746 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.947 local terms energy: -98.457693 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.095 (S_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: -202.094550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.094550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.094969 (E_RNA) where: Base-Base interactions energy: -120.480 where: short stacking energy: -49.071 Base-Backbone interact. energy: 0.054 local terms energy: -81.669050 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -9.162 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -181.030142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.030142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.030142 (E_RNA) where: Base-Base interactions energy: -92.004 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.063 local terms energy: -88.963121 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -14.552 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -169.745737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.745737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.745737 (E_RNA) where: Base-Base interactions energy: -94.496 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.105 local terms energy: -75.144800 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -11.972 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -142.535105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.535105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.535105 (E_RNA) where: Base-Base interactions energy: -82.595 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.160 local terms energy: -59.780413 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.429 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -149.887928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.887928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.917458 (E_RNA) where: Base-Base interactions energy: -83.369 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.194 local terms energy: -66.355074 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.030 (S_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: 49 Temperature: 0.900000 Total energy: -318.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746885 (E_RNA) where: Base-Base interactions energy: -223.917 where: short stacking energy: -87.957 Base-Backbone interact. energy: -1.240 local terms energy: -93.589639 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -288.176003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.176003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.472914 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.114 local terms energy: -106.222482 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -276.116245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.170841 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.343 local terms energy: -90.287913 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.055 (S_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: 49 Temperature: 1.050000 Total energy: -280.825454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.914487 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -78.923 Base-Backbone interact. energy: 0.147 local terms energy: -89.835548 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.089 (S_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: 49 Temperature: 1.100000 Total energy: -279.646077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.032579 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -80.274 Base-Backbone interact. energy: 1.602 local terms energy: -90.021074 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -185.158025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.158025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.347683 (E_RNA) where: Base-Base interactions energy: -98.682 where: short stacking energy: -54.130 Base-Backbone interact. energy: -0.636 local terms energy: -86.029322 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -211.040050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.040050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.108763 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.462 local terms energy: -78.256387 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.069 (S_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: 49 Temperature: 1.250000 Total energy: -174.239723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.643449 (E_RNA) where: Base-Base interactions energy: -104.605 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.288 local terms energy: -69.750161 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -150.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.985543 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -38.040 Base-Backbone interact. energy: 2.190 local terms energy: -74.842059 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -1.993 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -154.916125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.916125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.966940 (E_RNA) where: Base-Base interactions energy: -83.535 where: short stacking energy: -43.955 Base-Backbone interact. energy: -0.238 local terms energy: -71.194106 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.051 (S_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: 50 Temperature: 0.900000 Total energy: -322.090727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.090727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.090727 (E_RNA) where: Base-Base interactions energy: -224.404 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.287 local terms energy: -97.399941 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -22.522 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -288.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.201857 (E_RNA) where: Base-Base interactions energy: -191.668 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.331 local terms energy: -96.202660 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -282.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407174 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.307 local terms energy: -93.123332 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.077 (S_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: 50 Temperature: 1.050000 Total energy: -254.164715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.164715 (E_RNA) where: Base-Base interactions energy: -160.397 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.479 local terms energy: -93.288152 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -23.527 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -280.052944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.052944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.052944 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.239 local terms energy: -92.781648 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -189.320354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.320354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.423198 (E_RNA) where: Base-Base interactions energy: -111.964 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.061 local terms energy: -77.397957 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -208.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399679 (E_RNA) where: Base-Base interactions energy: -134.296 where: short stacking energy: -54.688 Base-Backbone interact. energy: -0.239 local terms energy: -73.864686 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.055 (S_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: -166.744813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.744813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.034138 (E_RNA) where: Base-Base interactions energy: -86.319 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.245 local terms energy: -80.469946 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -163.920233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.920233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.920233 (E_RNA) where: Base-Base interactions energy: -90.742 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.484 local terms energy: -72.694321 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -8.743 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -147.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.511050 (E_RNA) where: Base-Base interactions energy: -77.192 where: short stacking energy: -40.725 Base-Backbone interact. energy: 0.333 local terms energy: -71.651992 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.622 (S_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: 51 Temperature: 0.900000 Total energy: -325.785969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.886991 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -87.170 Base-Backbone interact. energy: -0.459 local terms energy: -100.505220 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.101 (S_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: 51 Temperature: 0.950000 Total energy: -293.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.002109 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.204 local terms energy: -91.757771 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.367 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -276.405771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.405771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455472 (E_RNA) where: Base-Base interactions energy: -184.954 where: short stacking energy: -89.940 Base-Backbone interact. energy: -0.197 local terms energy: -91.303945 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.050 (S_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: 51 Temperature: 1.050000 Total energy: -284.711763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.711763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.058568 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.260 local terms energy: -90.799728 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.347 (S_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: -222.446202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.446202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.552749 (E_RNA) where: Base-Base interactions energy: -132.456 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.008 local terms energy: -90.088924 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.107 (S_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: -248.941973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.013158 (E_RNA) where: Base-Base interactions energy: -166.495 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.247 local terms energy: -82.270464 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -173.489257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.489257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.540541 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.618 local terms energy: -81.518333 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -158.916588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.979933 (E_RNA) where: Base-Base interactions energy: -97.767 where: short stacking energy: -51.452 Base-Backbone interact. energy: -0.386 local terms energy: -60.826343 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.063 (S_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: 51 Temperature: 1.300000 Total energy: -164.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961560 (E_RNA) where: Base-Base interactions energy: -89.636 where: short stacking energy: -45.146 Base-Backbone interact. energy: 0.524 local terms energy: -75.849495 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.054 (S_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: 51 Temperature: 1.350000 Total energy: -152.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.033307 (E_RNA) where: Base-Base interactions energy: -82.861 where: short stacking energy: -40.468 Base-Backbone interact. energy: -1.124 local terms energy: -69.047775 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.345 (S_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: 52 Temperature: 0.900000 Total energy: -337.285484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.285484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.285484 (E_RNA) where: Base-Base interactions energy: -231.009 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.466 local terms energy: -105.810493 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -27.208 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -303.250100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.250100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.250100 (E_RNA) where: Base-Base interactions energy: -211.526 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.248 local terms energy: -91.476592 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -18.559 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -283.568071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.568071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.692092 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -77.527 Base-Backbone interact. energy: 0.318 local terms energy: -102.195286 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.124 (S_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: 52 Temperature: 1.050000 Total energy: -259.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299682 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.861 local terms energy: -91.460049 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -257.354583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.354583 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.226 local terms energy: -85.790553 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -9.791 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -234.308103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.987207 (E_RNA) where: Base-Base interactions energy: -142.786 where: short stacking energy: -75.250 Base-Backbone interact. energy: -0.897 local terms energy: -91.304331 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.679 (S_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: 52 Temperature: 1.200000 Total energy: -163.778671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.778671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.813345 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -36.351 Base-Backbone interact. energy: -0.132 local terms energy: -79.176121 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.035 (S_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: 52 Temperature: 1.250000 Total energy: -165.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743702 (E_RNA) where: Base-Base interactions energy: -87.223 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.009 local terms energy: -78.511927 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.002 (S_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: 52 Temperature: 1.300000 Total energy: -163.757453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.757453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.818414 (E_RNA) where: Base-Base interactions energy: -90.266 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.211 local terms energy: -73.341773 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.061 (S_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: 52 Temperature: 1.350000 Total energy: -147.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.653035 (E_RNA) where: Base-Base interactions energy: -85.380 where: short stacking energy: -48.925 Base-Backbone interact. energy: -0.449 local terms energy: -61.824005 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -6.315 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -331.366301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.366301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.366301 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.806 local terms energy: -98.581618 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -281.025422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.025422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089730 (E_RNA) where: Base-Base interactions energy: -180.346 where: short stacking energy: -87.184 Base-Backbone interact. energy: 0.355 local terms energy: -101.099084 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.064 (S_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: 53 Temperature: 1.000000 Total energy: -286.413062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.413062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.554816 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -69.879 Base-Backbone interact. energy: 0.729 local terms energy: -92.608354 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -279.929818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.002886 (E_RNA) where: Base-Base interactions energy: -178.213 where: short stacking energy: -79.321 Base-Backbone interact. energy: -0.873 local terms energy: -100.916978 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.073 (S_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: 53 Temperature: 1.100000 Total energy: -264.712168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.712168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.828834 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.049 local terms energy: -91.074659 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.117 (S_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: 53 Temperature: 1.150000 Total energy: -228.022391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.022391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.134873 (E_RNA) where: Base-Base interactions energy: -148.196 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.085 local terms energy: -79.854256 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.112 (S_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: 53 Temperature: 1.200000 Total energy: -179.592388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.592388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662828 (E_RNA) where: Base-Base interactions energy: -94.344 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.058 local terms energy: -85.260802 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.070 (S_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: 53 Temperature: 1.250000 Total energy: -167.176342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.176342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251928 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.229 local terms energy: -79.156862 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.076 (S_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: 53 Temperature: 1.300000 Total energy: -156.151631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.151631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.201754 (E_RNA) where: Base-Base interactions energy: -81.760 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.195 local terms energy: -74.246686 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.050 (S_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: 53 Temperature: 1.350000 Total energy: -157.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171236 (E_RNA) where: Base-Base interactions energy: -85.709 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.159 local terms energy: -72.303515 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.244 (S_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: 54 Temperature: 0.900000 Total energy: -332.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741070 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.904 local terms energy: -108.134976 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.061 (S_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: 54 Temperature: 0.950000 Total energy: -295.520460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.541472 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -88.018 Base-Backbone interact. energy: 0.055 local terms energy: -93.711388 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -297.065659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.065659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.069474 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -81.279 Base-Backbone interact. energy: -0.389 local terms energy: -92.428408 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -285.077231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.096662 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -86.917 Base-Backbone interact. energy: -1.007 local terms energy: -99.166775 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -266.004561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004561 (E_RNA) where: Base-Base interactions energy: -172.959 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.463 local terms energy: -92.582047 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -24.535 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -213.289173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333339 (E_RNA) where: Base-Base interactions energy: -138.535 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.561 local terms energy: -74.236856 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.044 (S_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: 54 Temperature: 1.200000 Total energy: -182.406441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.582513 (E_RNA) where: Base-Base interactions energy: -104.590 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.253 local terms energy: -77.739273 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -162.485611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.485611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.514655 (E_RNA) where: Base-Base interactions energy: -87.606 where: short stacking energy: -41.167 Base-Backbone interact. energy: 1.622 local terms energy: -76.529860 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.029 (S_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: 54 Temperature: 1.300000 Total energy: -147.004127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.004127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.084899 (E_RNA) where: Base-Base interactions energy: -89.299 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.428 local terms energy: -57.358056 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -152.384520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.384520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.475472 (E_RNA) where: Base-Base interactions energy: -84.779 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.269 local terms energy: -67.427070 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.091 (S_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: 55 Temperature: 0.900000 Total energy: -328.562137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.562137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.562137 (E_RNA) where: Base-Base interactions energy: -231.221 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.891 local terms energy: -96.450042 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -23.426 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -296.642511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.642511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.680382 (E_RNA) where: Base-Base interactions energy: -198.646 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.557 local terms energy: -97.477064 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.038 (S_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: 55 Temperature: 1.000000 Total energy: -298.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.290834 (E_RNA) where: Base-Base interactions energy: -202.940 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.596 local terms energy: -94.754153 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -275.836066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.836066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.836066 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.232 local terms energy: -93.644809 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -21.534 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -273.486224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.624557 (E_RNA) where: Base-Base interactions energy: -182.370 where: short stacking energy: -83.550 Base-Backbone interact. energy: 2.468 local terms energy: -93.722392 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.138 (S_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: -224.798218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.798218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.798218 (E_RNA) where: Base-Base interactions energy: -141.906 where: short stacking energy: -57.116 Base-Backbone interact. energy: -0.415 local terms energy: -82.477518 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -178.726451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.726451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.726451 (E_RNA) where: Base-Base interactions energy: -92.661 where: short stacking energy: -54.816 Base-Backbone interact. energy: 0.369 local terms energy: -86.433897 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -172.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.233712 (E_RNA) where: Base-Base interactions energy: -98.625 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.210 local terms energy: -73.398152 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -13.507 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -165.248655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.248655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.338975 (E_RNA) where: Base-Base interactions energy: -87.571 where: short stacking energy: -45.882 Base-Backbone interact. energy: 1.659 local terms energy: -79.427160 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -158.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.304802 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -46.704 Base-Backbone interact. energy: 1.308 local terms energy: -72.855982 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -297.851397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.851397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.875928 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.563 local terms energy: -93.497470 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -331.896891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.896891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.897319 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -90.741 Base-Backbone interact. energy: 1.203 local terms energy: -100.251804 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -21.200 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -290.220940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.220940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.220940 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.216 local terms energy: -90.192997 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -25.138 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -264.789066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.789066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.812181 (E_RNA) where: Base-Base interactions energy: -178.120 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.129 local terms energy: -86.563487 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -279.897001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.897001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.909645 (E_RNA) where: Base-Base interactions energy: -188.192 where: short stacking energy: -78.094 Base-Backbone interact. energy: -0.688 local terms energy: -91.029515 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.013 (S_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: -240.537345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.744623 (E_RNA) where: Base-Base interactions energy: -148.505 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.076 local terms energy: -92.164269 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.207 (S_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: -174.212672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.212672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.220974 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.106 local terms energy: -73.453239 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.008 (S_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: 56 Temperature: 1.250000 Total energy: -162.229485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.229485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.464573 (E_RNA) where: Base-Base interactions energy: -91.946 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.203 local terms energy: -70.315821 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -155.245447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.245447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.282532 (E_RNA) where: Base-Base interactions energy: -84.475 where: short stacking energy: -43.616 Base-Backbone interact. energy: -0.293 local terms energy: -70.514053 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -142.530542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.530542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.696212 (E_RNA) where: Base-Base interactions energy: -75.056 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.881 local terms energy: -66.759123 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -306.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354111 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -75.224 Base-Backbone interact. energy: -0.475 local terms energy: -89.012990 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -322.166080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.257868 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -91.559 Base-Backbone interact. energy: -1.263 local terms energy: -98.557306 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.092 (S_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: 57 Temperature: 1.000000 Total energy: -286.127191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.127191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.259444 (E_RNA) where: Base-Base interactions energy: -193.824 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.323 local terms energy: -92.112476 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. 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: -282.621479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.621479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630822 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -80.271 Base-Backbone interact. energy: -1.324 local terms energy: -95.556425 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.009 (S_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: 57 Temperature: 1.100000 Total energy: -265.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792334 (E_RNA) where: Base-Base interactions energy: -165.225 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.164 local terms energy: -100.403251 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.198 (S_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: -233.891853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.891853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.119968 (E_RNA) where: Base-Base interactions energy: -148.151 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.300 local terms energy: -85.669002 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.228 (S_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: -174.847402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.847402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942720 (E_RNA) where: Base-Base interactions energy: -92.053 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.145 local terms energy: -82.744715 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -168.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827408 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.194 local terms energy: -73.461482 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -164.051412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.051412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.051412 (E_RNA) where: Base-Base interactions energy: -83.919 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.176 local terms energy: -79.956461 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -12.135 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: 57 Temperature: 1.350000 Total energy: -155.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.025107 (E_RNA) where: Base-Base interactions energy: -79.873 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.460 local terms energy: -75.692125 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -327.396036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.396036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.399193 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.159 local terms energy: -100.122348 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -289.482460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.482460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564119 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.702 local terms energy: -95.167771 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -289.600440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.600440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600440 (E_RNA) where: Base-Base interactions energy: -192.545 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.587092 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -25.255 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -292.406234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.406234 (E_RNA) where: Base-Base interactions energy: -188.947 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.318 local terms energy: -103.141754 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -24.440 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -263.337828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.337828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.446411 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.149 local terms energy: -93.580033 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.109 (S_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: -226.898364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.898364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.934620 (E_RNA) where: Base-Base interactions energy: -145.616 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.030 local terms energy: -81.288018 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.036 (S_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: 58 Temperature: 1.200000 Total energy: -167.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.996520 (E_RNA) where: Base-Base interactions energy: -94.119 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.220 local terms energy: -73.657064 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -164.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.332353 (E_RNA) where: Base-Base interactions energy: -89.667 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.385 local terms energy: -75.279899 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.382 (S_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: 58 Temperature: 1.300000 Total energy: -175.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.641207 (E_RNA) where: Base-Base interactions energy: -95.582 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.757 local terms energy: -79.302529 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -175.901156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.901156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.921870 (E_RNA) where: Base-Base interactions energy: -100.034 where: short stacking energy: -47.273 Base-Backbone interact. energy: -1.290 local terms energy: -74.597901 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -330.982160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133701 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.820 local terms energy: -99.052315 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -305.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111297 (E_RNA) where: Base-Base interactions energy: -209.614 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.571 local terms energy: -94.926349 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -268.233834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.233834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233834 (E_RNA) where: Base-Base interactions energy: -171.375 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.685 local terms energy: -96.174102 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -21.154 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -291.417120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.417120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.437550 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.319 local terms energy: -86.213091 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.020 (S_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: 59 Temperature: 1.100000 Total energy: -260.070573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.070573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.086544 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.018 local terms energy: -91.734253 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -171.685270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.685270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.741819 (E_RNA) where: Base-Base interactions energy: -92.469 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.084 local terms energy: -79.188773 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -219.385200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.385200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.486609 (E_RNA) where: Base-Base interactions energy: -140.971 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.116 local terms energy: -78.399581 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.101 (S_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: -171.519985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.519985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.600797 (E_RNA) where: Base-Base interactions energy: -104.681 where: short stacking energy: -46.039 Base-Backbone interact. energy: 1.441 local terms energy: -68.360849 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -150.823799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.823799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.890444 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.239 local terms energy: -80.243039 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -180.920747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.920747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.178312 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -47.430 Base-Backbone interact. energy: 0.257 local terms energy: -82.962521 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -306.870699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.870699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.882554 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.313 local terms energy: -87.947959 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -309.361453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.366414 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -74.815 Base-Backbone interact. energy: -0.289 local terms energy: -90.656131 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.005 (S_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: 60 Temperature: 1.000000 Total energy: -286.951434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.951434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.117408 (E_RNA) where: Base-Base interactions energy: -185.460 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.244 local terms energy: -101.413334 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. 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: -282.127890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505211 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.874 local terms energy: -87.435002 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.377 (S_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: 60 Temperature: 1.100000 Total energy: -247.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.687725 (E_RNA) where: Base-Base interactions energy: -157.926 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.176 local terms energy: -89.585106 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -184.999890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.999890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005595 (E_RNA) where: Base-Base interactions energy: -103.090 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.246 local terms energy: -81.669896 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.006 (S_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: 60 Temperature: 1.200000 Total energy: -177.688243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.688243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.701033 (E_RNA) where: Base-Base interactions energy: -104.783 where: short stacking energy: -54.911 Base-Backbone interact. energy: 0.315 local terms energy: -73.232941 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.013 (S_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: 60 Temperature: 1.250000 Total energy: -189.922488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.922488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040561 (E_RNA) where: Base-Base interactions energy: -117.187 where: short stacking energy: -52.528 Base-Backbone interact. energy: -1.226 local terms energy: -71.627194 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -162.233503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.233503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.422526 (E_RNA) where: Base-Base interactions energy: -82.989 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.827 local terms energy: -78.606614 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -149.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.978764 (E_RNA) where: Base-Base interactions energy: -84.069 where: short stacking energy: -44.047 Base-Backbone interact. energy: -0.113 local terms energy: -65.795907 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -310.921807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.921807 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -86.119 Base-Backbone interact. energy: -0.801 local terms energy: -85.920237 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -18.796 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -326.220813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.472323 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -93.515 Base-Backbone interact. energy: 2.562 local terms energy: -103.521677 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.252 (S_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: 61 Temperature: 1.000000 Total energy: -300.336650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.336650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380887 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.476 local terms energy: -92.668053 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -278.901426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.197455 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.307 local terms energy: -93.314439 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.296 (S_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: 61 Temperature: 1.100000 Total energy: -250.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.077837 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.552 local terms energy: -83.178879 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.019 (S_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: 61 Temperature: 1.150000 Total energy: -209.751961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.751961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.761539 (E_RNA) where: Base-Base interactions energy: -127.943 where: short stacking energy: -59.818 Base-Backbone interact. energy: -0.177 local terms energy: -81.641992 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.010 (S_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: 61 Temperature: 1.200000 Total energy: -164.068087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.068087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.206605 (E_RNA) where: Base-Base interactions energy: -87.288 where: short stacking energy: -50.621 Base-Backbone interact. energy: 1.333 local terms energy: -78.250908 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -182.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.032821 (E_RNA) where: Base-Base interactions energy: -101.658 where: short stacking energy: -60.737 Base-Backbone interact. energy: -1.102 local terms energy: -79.272491 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -18.099 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: 61 Temperature: 1.300000 Total energy: -166.741882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.811173 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -49.774 Base-Backbone interact. energy: -0.296 local terms energy: -77.413542 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -149.223286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232656 (E_RNA) where: Base-Base interactions energy: -86.683 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.088 local terms energy: -62.461935 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.009 (S_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: 62 Temperature: 0.900000 Total energy: -328.433233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.499534 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -99.272 Base-Backbone interact. energy: 0.949 local terms energy: -100.121763 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.066 (S_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: 62 Temperature: 0.950000 Total energy: -299.950494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.950494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.950494 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.480 local terms energy: -99.240814 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -20.968 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -290.705985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.705985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.705985 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.324 local terms energy: -98.144138 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -21.713 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: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -287.063124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.227071 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -64.647 Base-Backbone interact. energy: -1.453 local terms energy: -102.431610 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -253.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.547370 (E_RNA) where: Base-Base interactions energy: -161.693 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.218 local terms energy: -91.636089 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.146 (S_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: 62 Temperature: 1.150000 Total energy: -234.711154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.711154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761712 (E_RNA) where: Base-Base interactions energy: -145.691 where: short stacking energy: -63.833 Base-Backbone interact. energy: -1.170 local terms energy: -87.900789 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -167.079524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.079524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.103891 (E_RNA) where: Base-Base interactions energy: -97.415 where: short stacking energy: -52.579 Base-Backbone interact. energy: -0.082 local terms energy: -69.606667 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -151.089190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.089190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.359539 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.029 local terms energy: -72.681648 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -157.293774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.293774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.302938 (E_RNA) where: Base-Base interactions energy: -81.790 where: short stacking energy: -44.324 Base-Backbone interact. energy: -0.237 local terms energy: -75.276275 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.009 (S_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: 62 Temperature: 1.350000 Total energy: -152.065793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065793 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -46.329 Base-Backbone interact. energy: 0.739 local terms energy: -68.841722 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -6.147 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -323.588609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.588609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597060 (E_RNA) where: Base-Base interactions energy: -230.449 where: short stacking energy: -82.733 Base-Backbone interact. energy: 1.729 local terms energy: -94.877354 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -288.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.770697 (E_RNA) where: Base-Base interactions energy: -194.938 where: short stacking energy: -83.302 Base-Backbone interact. energy: -1.453 local terms energy: -92.378998 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -21.270 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -298.961261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.961261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.961261 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -84.155 Base-Backbone interact. energy: -1.091 local terms energy: -98.620199 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -22.779 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -297.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.622458 (E_RNA) where: Base-Base interactions energy: -207.427 where: short stacking energy: -70.061 Base-Backbone interact. energy: 0.988 local terms energy: -91.183013 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -16.280 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -258.816510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868036 (E_RNA) where: Base-Base interactions energy: -166.652 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.370 local terms energy: -91.846805 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.052 (S_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: -188.301717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.301717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.458137 (E_RNA) where: Base-Base interactions energy: -100.816 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.112 local terms energy: -87.530283 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.156 (S_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: 63 Temperature: 1.200000 Total energy: -177.710119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.710119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793335 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.346 local terms energy: -78.808364 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.083 (S_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: 63 Temperature: 1.250000 Total energy: -155.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.265663 (E_RNA) where: Base-Base interactions energy: -87.479 where: short stacking energy: -44.644 Base-Backbone interact. energy: -0.068 local terms energy: -67.719118 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -7.841 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -157.191611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.191611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.244496 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.291 local terms energy: -55.433228 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.053 (S_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: 63 Temperature: 1.350000 Total energy: -152.230282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230282 (E_RNA) where: Base-Base interactions energy: -84.383 where: short stacking energy: -43.331 Base-Backbone interact. energy: 1.835 local terms energy: -69.682319 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -6.055 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -323.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.392503 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.552 local terms energy: -101.629342 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.580 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -294.784848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.971281 (E_RNA) where: Base-Base interactions energy: -197.664 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.973 local terms energy: -96.334396 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.186 (S_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: 64 Temperature: 1.000000 Total energy: -310.017666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.017666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024719 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.508 local terms energy: -101.026373 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.007 (S_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: 64 Temperature: 1.050000 Total energy: -282.681856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.681856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682801 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -74.547 Base-Backbone interact. energy: 0.324 local terms energy: -84.210699 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.001 (S_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: 64 Temperature: 1.100000 Total energy: -239.583120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.583120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678720 (E_RNA) where: Base-Base interactions energy: -146.402 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.201 local terms energy: -93.076125 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.096 (S_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: -183.550846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.550846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.598627 (E_RNA) where: Base-Base interactions energy: -106.893 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.344 local terms energy: -76.361654 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.048 (S_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: 64 Temperature: 1.200000 Total energy: -167.459230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.459230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.726391 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.250 local terms energy: -83.833337 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.267 (S_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: -180.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.497067 (E_RNA) where: Base-Base interactions energy: -97.699 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.218 local terms energy: -82.580334 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -145.754055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.378158 (E_RNA) where: Base-Base interactions energy: -81.932 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.233 local terms energy: -64.212677 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -153.201531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.201531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.205140 (E_RNA) where: Base-Base interactions energy: -90.339 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.250 local terms energy: -62.615915 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.004 (S_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: 65 Temperature: 0.900000 Total energy: -328.792450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850008 (E_RNA) where: Base-Base interactions energy: -226.525 where: short stacking energy: -91.108 Base-Backbone interact. energy: 1.107 local terms energy: -103.432161 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.058 (S_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: 65 Temperature: 0.950000 Total energy: -304.006240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.006240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.006240 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.517 local terms energy: -93.031003 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -22.011 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -295.280699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.280699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556192 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.449 local terms energy: -101.322750 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.275 (S_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: 65 Temperature: 1.050000 Total energy: -296.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.202548 (E_RNA) where: Base-Base interactions energy: -198.752 where: short stacking energy: -84.297 Base-Backbone interact. energy: -0.390 local terms energy: -97.060875 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.046 (S_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: 65 Temperature: 1.100000 Total energy: -259.418196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.418196 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.120 local terms energy: -89.168631 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -23.165 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: 65 Temperature: 1.150000 Total energy: -187.497731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.497731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.500020 (E_RNA) where: Base-Base interactions energy: -97.743 where: short stacking energy: -58.127 Base-Backbone interact. energy: -1.487 local terms energy: -88.269648 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -164.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.118560 (E_RNA) where: Base-Base interactions energy: -85.715 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.651 local terms energy: -77.752569 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -169.259327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.259327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.272701 (E_RNA) where: Base-Base interactions energy: -98.816 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.076 local terms energy: -70.380781 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.013 (S_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: -179.030563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.030563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.042770 (E_RNA) where: Base-Base interactions energy: -99.036 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.023 local terms energy: -79.983321 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -161.566936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.566936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.585464 (E_RNA) where: Base-Base interactions energy: -89.310 where: short stacking energy: -46.259 Base-Backbone interact. energy: -0.133 local terms energy: -72.142189 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.019 (S_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: 66 Temperature: 0.900000 Total energy: -327.865124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.865124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.873482 (E_RNA) where: Base-Base interactions energy: -224.770 where: short stacking energy: -89.646 Base-Backbone interact. energy: -1.535 local terms energy: -101.568208 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.008 (S_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: 66 Temperature: 0.950000 Total energy: -311.011797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.011797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024403 (E_RNA) where: Base-Base interactions energy: -216.710 where: short stacking energy: -88.278 Base-Backbone interact. energy: -1.016 local terms energy: -93.298161 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.013 (S_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: 66 Temperature: 1.000000 Total energy: -298.238922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.238922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298332 (E_RNA) where: Base-Base interactions energy: -200.215 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.102 local terms energy: -97.981666 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -285.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.850837 (E_RNA) where: Base-Base interactions energy: -197.237 where: short stacking energy: -70.408 Base-Backbone interact. energy: -1.022 local terms energy: -87.591138 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -238.337945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.358261 (E_RNA) where: Base-Base interactions energy: -160.786 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.193 local terms energy: -77.379090 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -177.377806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.377806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.377806 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -55.921 Base-Backbone interact. energy: 2.777 local terms energy: -91.934851 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -13.597 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -189.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999956 (E_RNA) where: Base-Base interactions energy: -100.919 where: short stacking energy: -55.619 Base-Backbone interact. energy: 1.572 local terms energy: -90.653120 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -14.625 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -162.853093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.853093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.018409 (E_RNA) where: Base-Base interactions energy: -93.514 where: short stacking energy: -45.623 Base-Backbone interact. energy: 0.514 local terms energy: -70.017983 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.165 (S_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: 66 Temperature: 1.300000 Total energy: -148.593352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.593352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.965630 (E_RNA) where: Base-Base interactions energy: -73.767 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.152 local terms energy: -75.046289 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -137.881875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.881875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.002903 (E_RNA) where: Base-Base interactions energy: -70.184 where: short stacking energy: -41.263 Base-Backbone interact. energy: 0.169 local terms energy: -67.987605 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.121 (S_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: 67 Temperature: 0.900000 Total energy: -331.905847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.905847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.905847 (E_RNA) where: Base-Base interactions energy: -229.650 where: short stacking energy: -92.390 Base-Backbone interact. energy: 0.028 local terms energy: -102.283437 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.966 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -292.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.585102 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -76.104 Base-Backbone interact. energy: 1.025 local terms energy: -97.744346 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -19.376 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -307.700371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700371 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -85.249 Base-Backbone interact. energy: -1.030 local terms energy: -93.583529 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -23.226 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -274.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783008 (E_RNA) where: Base-Base interactions energy: -176.243 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.773 local terms energy: -97.767283 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -14.006 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -284.131332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.131332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.155345 (E_RNA) where: Base-Base interactions energy: -200.131 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.922 local terms energy: -83.101972 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.024 (S_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: 67 Temperature: 1.150000 Total energy: -181.739105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.739105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.742817 (E_RNA) where: Base-Base interactions energy: -95.131 where: short stacking energy: -57.225 Base-Backbone interact. energy: 0.342 local terms energy: -86.954010 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.004 (S_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: 67 Temperature: 1.200000 Total energy: -184.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.396065 (E_RNA) where: Base-Base interactions energy: -94.119 where: short stacking energy: -52.216 Base-Backbone interact. energy: 0.914 local terms energy: -91.190884 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -164.291391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914681 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.126 local terms energy: -75.812266 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.623 (S_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: 67 Temperature: 1.300000 Total energy: -162.203504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.203504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.295711 (E_RNA) where: Base-Base interactions energy: -83.068 where: short stacking energy: -46.723 Base-Backbone interact. energy: -0.430 local terms energy: -78.797970 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -157.693596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.693596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.775824 (E_RNA) where: Base-Base interactions energy: -82.237 where: short stacking energy: -48.054 Base-Backbone interact. energy: -0.275 local terms energy: -75.263775 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -295.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.742617 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.148 local terms energy: -95.253781 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.077 (S_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: 68 Temperature: 0.950000 Total energy: -315.869582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.869582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.869582 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.402 local terms energy: -105.218703 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.875 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -295.166638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.166638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.327349 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.009 local terms energy: -98.433064 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.161 (S_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: 68 Temperature: 1.050000 Total energy: -276.310098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.530580 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.451 local terms energy: -89.829023 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -284.120939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.260301 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -71.909 Base-Backbone interact. energy: 0.145 local terms energy: -95.059816 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.139 (S_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: 68 Temperature: 1.150000 Total energy: -194.608400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.608400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.645629 (E_RNA) where: Base-Base interactions energy: -112.259 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.516 local terms energy: -81.870468 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.037 (S_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: 68 Temperature: 1.200000 Total energy: -171.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.411611 (E_RNA) where: Base-Base interactions energy: -107.890 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.131 local terms energy: -63.390465 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -184.124107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.385805 (E_RNA) where: Base-Base interactions energy: -99.448 where: short stacking energy: -58.880 Base-Backbone interact. energy: 0.610 local terms energy: -85.548084 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.262 (S_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: -154.113205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.113205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.249846 (E_RNA) where: Base-Base interactions energy: -75.976 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.199 local terms energy: -78.075059 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -147.690890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.690890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.774176 (E_RNA) where: Base-Base interactions energy: -88.647 where: short stacking energy: -45.189 Base-Backbone interact. energy: -0.002 local terms energy: -59.124535 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -300.755743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.755743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.789411 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -80.105 Base-Backbone interact. energy: 0.441 local terms energy: -94.184916 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.034 (S_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: 69 Temperature: 0.950000 Total energy: -319.332100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.342538 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.923 local terms energy: -98.872762 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.010 (S_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: 69 Temperature: 1.000000 Total energy: -294.556729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.556729 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.274 local terms energy: -98.054681 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.705 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -282.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.012668 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -72.425 Base-Backbone interact. energy: -1.505 local terms energy: -95.917453 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.295 (S_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: 69 Temperature: 1.100000 Total energy: -253.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860778 (E_RNA) where: Base-Base interactions energy: -167.434 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.548 local terms energy: -85.878256 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.072 (S_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: 69 Temperature: 1.150000 Total energy: -176.346064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.404169 (E_RNA) where: Base-Base interactions energy: -100.152 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.136 local terms energy: -76.115660 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.058 (S_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: 69 Temperature: 1.200000 Total energy: -187.553244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.553244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.553244 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.151 local terms energy: -79.017359 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -12.285 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -178.298660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.298660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332743 (E_RNA) where: Base-Base interactions energy: -95.926 where: short stacking energy: -39.047 Base-Backbone interact. energy: -0.128 local terms energy: -82.278156 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -154.418879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418879 (E_RNA) where: Base-Base interactions energy: -83.731 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.736 local terms energy: -69.952418 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -2.742 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -141.568034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.568034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.585955 (E_RNA) where: Base-Base interactions energy: -83.844 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.173 local terms energy: -57.568571 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -324.428939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.428939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.515434 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.306 local terms energy: -95.253880 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -300.929779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.929779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.929779 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -81.518 Base-Backbone interact. energy: -1.144 local terms energy: -96.149677 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.058 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -293.217037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.217037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.217037 (E_RNA) where: Base-Base interactions energy: -192.680 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.170 local terms energy: -100.367209 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -25.944 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -280.584292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862242 (E_RNA) where: Base-Base interactions energy: -186.157 where: short stacking energy: -83.319 Base-Backbone interact. energy: -1.822 local terms energy: -92.883875 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.278 (S_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: 70 Temperature: 1.100000 Total energy: -233.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.996076 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -63.595 Base-Backbone interact. energy: 0.045 local terms energy: -84.918645 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -16.098 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -174.369600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.369600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.469555 (E_RNA) where: Base-Base interactions energy: -94.958 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.790 local terms energy: -78.722021 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -2.476 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.100 (S_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: 70 Temperature: 1.200000 Total energy: -196.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088291 (E_RNA) where: Base-Base interactions energy: -114.726 where: short stacking energy: -58.762 Base-Backbone interact. energy: -0.622 local terms energy: -80.740332 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -15.058 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -171.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.652384 (E_RNA) where: Base-Base interactions energy: -90.112 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.005 local terms energy: -81.534885 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.074 (S_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: 70 Temperature: 1.300000 Total energy: -149.037300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.037300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.251373 (E_RNA) where: Base-Base interactions energy: -81.616 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.336 local terms energy: -67.299749 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -160.949623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.061097 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -51.539 Base-Backbone interact. energy: 1.764 local terms energy: -72.183091 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -315.366400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533925 (E_RNA) where: Base-Base interactions energy: -211.749 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.748 local terms energy: -103.036396 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -293.588955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.588955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.642981 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.606 local terms energy: -88.628221 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.054 (S_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: 71 Temperature: 1.000000 Total energy: -305.110939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.110939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.110939 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -87.108 Base-Backbone interact. energy: -1.288 local terms energy: -98.502404 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -25.833 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -274.399781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.454406 (E_RNA) where: Base-Base interactions energy: -187.979 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.744 local terms energy: -85.731779 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.055 (S_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: 71 Temperature: 1.100000 Total energy: -238.565463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.565463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.697313 (E_RNA) where: Base-Base interactions energy: -157.940 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.186 local terms energy: -80.571799 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.132 (S_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: -189.152142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.152142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.172061 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.203 local terms energy: -81.871168 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -200.470703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.470703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.579335 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.511 local terms energy: -90.051721 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.109 (S_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: 71 Temperature: 1.250000 Total energy: -160.018939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.018939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.048378 (E_RNA) where: Base-Base interactions energy: -92.723 where: short stacking energy: -40.486 Base-Backbone interact. energy: 1.731 local terms energy: -69.056151 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.029 (S_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: 71 Temperature: 1.300000 Total energy: -160.594444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.594444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.611618 (E_RNA) where: Base-Base interactions energy: -87.125 where: short stacking energy: -40.938 Base-Backbone interact. energy: 1.033 local terms energy: -74.519781 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -159.424740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.424740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.661984 (E_RNA) where: Base-Base interactions energy: -91.479 where: short stacking energy: -58.601 Base-Backbone interact. energy: 0.145 local terms energy: -68.328779 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.237 (S_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: 72 Temperature: 0.900000 Total energy: -321.080150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.080150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.080150 (E_RNA) where: Base-Base interactions energy: -224.051 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.794 local terms energy: -96.235294 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.501 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -294.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247503 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.864 local terms energy: -90.194123 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.015 (S_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: 72 Temperature: 1.000000 Total energy: -288.170096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.170096 (E_RNA) where: Base-Base interactions energy: -193.277 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.275 local terms energy: -94.618334 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -24.436 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -281.270121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.270121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337659 (E_RNA) where: Base-Base interactions energy: -183.442 where: short stacking energy: -89.597 Base-Backbone interact. energy: 1.023 local terms energy: -98.918469 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.068 (S_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: 72 Temperature: 1.100000 Total energy: -208.971788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.971788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.987828 (E_RNA) where: Base-Base interactions energy: -125.124 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.487 local terms energy: -83.377493 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.016 (S_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: -181.251572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.251572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.499524 (E_RNA) where: Base-Base interactions energy: -96.540 where: short stacking energy: -49.901 Base-Backbone interact. energy: 1.017 local terms energy: -85.976060 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -173.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.470679 (E_RNA) where: Base-Base interactions energy: -92.640 where: short stacking energy: -54.438 Base-Backbone interact. energy: 0.282 local terms energy: -81.112951 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.041 (S_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: -172.452004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.452004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.973982 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -56.532 Base-Backbone interact. energy: -1.137 local terms energy: -77.444881 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -3.442 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -152.131140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.131140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.196423 (E_RNA) where: Base-Base interactions energy: -84.604 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.562 local terms energy: -67.030438 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -147.075137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.075137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.172771 (E_RNA) where: Base-Base interactions energy: -79.699 where: short stacking energy: -39.724 Base-Backbone interact. energy: -0.116 local terms energy: -67.357655 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.098 (S_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: 73 Temperature: 0.900000 Total energy: -329.674413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.674413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.674770 (E_RNA) where: Base-Base interactions energy: -228.020 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.146 local terms energy: -101.509168 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -22.482 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: 73 Temperature: 0.950000 Total energy: -299.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395456 (E_RNA) where: Base-Base interactions energy: -202.864 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.609 local terms energy: -95.922005 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.057 (S_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: 73 Temperature: 1.000000 Total energy: -298.553273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.553273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.553273 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.341 local terms energy: -82.187543 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.736 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -279.238383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.238383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243913 (E_RNA) where: Base-Base interactions energy: -191.248 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.585 local terms energy: -87.410967 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -229.116873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.142323 (E_RNA) where: Base-Base interactions energy: -138.896 where: short stacking energy: -63.083 Base-Backbone interact. energy: 0.456 local terms energy: -90.701724 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.025 (S_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: 73 Temperature: 1.150000 Total energy: -174.703068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.703068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.886876 (E_RNA) where: Base-Base interactions energy: -104.962 where: short stacking energy: -54.866 Base-Backbone interact. energy: 0.141 local terms energy: -70.065456 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.184 (S_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: 73 Temperature: 1.200000 Total energy: -179.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.807109 (E_RNA) where: Base-Base interactions energy: -99.148 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.100 local terms energy: -80.558852 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.005 (S_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: -181.111212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.111212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.123991 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.218 local terms energy: -88.833922 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -152.927747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.927747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.991585 (E_RNA) where: Base-Base interactions energy: -77.568 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.081 local terms energy: -75.341942 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -154.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.879921 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.165 local terms energy: -73.708745 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -6.202 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -328.141914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141914 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.382 local terms energy: -102.578765 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -26.396 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: 74 Temperature: 0.950000 Total energy: -297.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.005739 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.352 local terms energy: -92.719587 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.620 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -287.962233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.962233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.987285 (E_RNA) where: Base-Base interactions energy: -201.615 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.466 local terms energy: -85.906472 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.025 (S_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: 74 Temperature: 1.050000 Total energy: -296.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535281 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.457 local terms energy: -95.074062 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -23.156 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -260.232921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.315896 (E_RNA) where: Base-Base interactions energy: -158.557 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.943 local terms energy: -100.815421 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.083 (S_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: 74 Temperature: 1.150000 Total energy: -184.557867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.557867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.557867 (E_RNA) where: Base-Base interactions energy: -100.397 where: short stacking energy: -56.001 Base-Backbone interact. energy: 0.074 local terms energy: -84.234981 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -169.231663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.231663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.311689 (E_RNA) where: Base-Base interactions energy: -97.718 where: short stacking energy: -58.108 Base-Backbone interact. energy: 0.046 local terms energy: -71.640305 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.080 (S_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: 74 Temperature: 1.250000 Total energy: -163.146047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.146047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368568 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -50.860 Base-Backbone interact. energy: -0.091 local terms energy: -75.638615 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.223 (S_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: 74 Temperature: 1.300000 Total energy: -144.827949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.827949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.894433 (E_RNA) where: Base-Base interactions energy: -75.539 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.142 local terms energy: -69.213538 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -152.667636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.667636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925986 (E_RNA) where: Base-Base interactions energy: -84.621 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.134 local terms energy: -68.171253 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.258 (S_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: 75 Temperature: 0.900000 Total energy: -324.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263818 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.579 local terms energy: -100.991157 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. 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: -305.146664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.146664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.198364 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -79.880 Base-Backbone interact. energy: -1.216 local terms energy: -94.954039 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.052 (S_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: 75 Temperature: 1.000000 Total energy: -291.592553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.592553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.746128 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.815 local terms energy: -97.169335 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.154 (S_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: 75 Temperature: 1.050000 Total energy: -287.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.443015 (E_RNA) where: Base-Base interactions energy: -202.735 where: short stacking energy: -77.868 Base-Backbone interact. energy: -0.670 local terms energy: -84.037352 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.010 (S_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: 75 Temperature: 1.100000 Total energy: -242.563056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.563056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.603542 (E_RNA) where: Base-Base interactions energy: -158.117 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.244 local terms energy: -84.243069 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -169.018206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.018206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.029445 (E_RNA) where: Base-Base interactions energy: -86.971 where: short stacking energy: -48.371 Base-Backbone interact. energy: -0.220 local terms energy: -81.838108 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.011 (S_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: 75 Temperature: 1.200000 Total energy: -181.578595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.578595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.672643 (E_RNA) where: Base-Base interactions energy: -114.814 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.738 local terms energy: -66.120540 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.094 (S_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: 75 Temperature: 1.250000 Total energy: -169.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.245138 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.098 local terms energy: -76.185380 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -8.571 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: 75 Temperature: 1.300000 Total energy: -152.480539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.480539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.513239 (E_RNA) where: Base-Base interactions energy: -87.583 where: short stacking energy: -43.852 Base-Backbone interact. energy: 0.476 local terms energy: -65.406647 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -154.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.563084 (E_RNA) where: Base-Base interactions energy: -92.412 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.295 local terms energy: -61.856258 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -325.424890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.424890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.424890 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -86.467 Base-Backbone interact. energy: 0.299 local terms energy: -102.692681 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -21.767 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -307.186016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.186016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200207 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.505 local terms energy: -107.521084 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.014 (S_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: 76 Temperature: 1.000000 Total energy: -285.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.681036 (E_RNA) where: Base-Base interactions energy: -192.152 where: short stacking energy: -82.010 Base-Backbone interact. energy: -1.215 local terms energy: -92.313845 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.071 (S_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: 76 Temperature: 1.050000 Total energy: -281.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.827550 (E_RNA) where: Base-Base interactions energy: -193.210 where: short stacking energy: -74.723 Base-Backbone interact. energy: -1.218 local terms energy: -87.399439 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -20.179 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -257.182209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.182209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495136 (E_RNA) where: Base-Base interactions energy: -161.580 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.819 local terms energy: -95.095915 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -176.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.407279 (E_RNA) where: Base-Base interactions energy: -103.494 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.656 local terms energy: -72.256679 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -178.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.546235 (E_RNA) where: Base-Base interactions energy: -105.666 where: short stacking energy: -47.799 Base-Backbone interact. energy: -0.112 local terms energy: -72.767743 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -171.756314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.756314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.796711 (E_RNA) where: Base-Base interactions energy: -101.870 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.601 local terms energy: -69.326122 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.040 (S_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: 76 Temperature: 1.300000 Total energy: -156.502774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.502774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.058927 (E_RNA) where: Base-Base interactions energy: -85.167 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.254 local terms energy: -71.637762 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -144.436525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.436525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.436525 (E_RNA) where: Base-Base interactions energy: -71.981 where: short stacking energy: -39.655 Base-Backbone interact. energy: 0.432 local terms energy: -72.886780 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -11.527 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -327.380680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.380680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394183 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.874 local terms energy: -102.135374 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. 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: -307.181392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181392 (E_RNA) where: Base-Base interactions energy: -207.857 where: short stacking energy: -74.651 Base-Backbone interact. energy: 0.887 local terms energy: -100.211961 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -23.580 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -298.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.328009 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.292 local terms energy: -92.933345 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.037 (S_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: 77 Temperature: 1.050000 Total energy: -286.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.090799 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.210 local terms energy: -86.618725 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.006 (S_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: 77 Temperature: 1.100000 Total energy: -242.522799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.522799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.537362 (E_RNA) where: Base-Base interactions energy: -154.054 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.032 local terms energy: -88.451367 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -204.258277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.258277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274012 (E_RNA) where: Base-Base interactions energy: -113.546 where: short stacking energy: -71.132 Base-Backbone interact. energy: -0.317 local terms energy: -90.410844 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.016 (S_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: 77 Temperature: 1.200000 Total energy: -172.486454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.486454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.732407 (E_RNA) where: Base-Base interactions energy: -96.298 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.502 local terms energy: -75.932991 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -168.183733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.183733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.208210 (E_RNA) where: Base-Base interactions energy: -89.269 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.034 local terms energy: -78.904464 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -172.717886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.806173 (E_RNA) where: Base-Base interactions energy: -107.041 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.267 local terms energy: -65.498504 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -149.757302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.757302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.404002 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -45.073 Base-Backbone interact. energy: -0.221 local terms energy: -78.169262 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.647 (S_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: 78 Temperature: 0.900000 Total energy: -330.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.180350 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.320 local terms energy: -103.253108 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -25.242 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -310.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591384 (E_RNA) where: Base-Base interactions energy: -214.333 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.331 local terms energy: -95.928139 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.016 (S_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: 78 Temperature: 1.000000 Total energy: -296.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353566 (E_RNA) where: Base-Base interactions energy: -193.446 where: short stacking energy: -80.938 Base-Backbone interact. energy: -1.222 local terms energy: -101.685330 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.021 (S_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: 78 Temperature: 1.050000 Total energy: -289.390337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.390337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.390337 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.936 local terms energy: -100.421659 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -25.782 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -234.670706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.670706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.687478 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.940 local terms energy: -86.243163 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -181.217042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.217042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.238813 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -55.430 Base-Backbone interact. energy: -1.314 local terms energy: -84.631563 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.022 (S_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: 78 Temperature: 1.200000 Total energy: -174.591773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.591773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.591773 (E_RNA) where: Base-Base interactions energy: -100.300 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.271 local terms energy: -74.020044 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -167.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.471113 (E_RNA) where: Base-Base interactions energy: -96.972 where: short stacking energy: -47.628 Base-Backbone interact. energy: 0.080 local terms energy: -70.578603 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -156.177194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.177194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.198502 (E_RNA) where: Base-Base interactions energy: -89.611 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.364 local terms energy: -66.223103 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -162.966187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.966187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.983325 (E_RNA) where: Base-Base interactions energy: -103.879 where: short stacking energy: -47.442 Base-Backbone interact. energy: 1.794 local terms energy: -60.897877 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.017 (S_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: 79 Temperature: 0.900000 Total energy: -311.685238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.685238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685238 (E_RNA) where: Base-Base interactions energy: -213.780 where: short stacking energy: -85.904 Base-Backbone interact. energy: 1.046 local terms energy: -98.951149 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -23.692 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -327.910664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.910664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.426601 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -74.274 Base-Backbone interact. energy: -1.140 local terms energy: -104.865681 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.516 (S_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: 79 Temperature: 1.000000 Total energy: -281.261077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.261077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.261077 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.155 local terms energy: -93.919396 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -21.174 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -291.990386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.990386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.005970 (E_RNA) where: Base-Base interactions energy: -195.780 where: short stacking energy: -71.093 Base-Backbone interact. energy: 0.572 local terms energy: -96.797102 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -259.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034919 (E_RNA) where: Base-Base interactions energy: -170.982 where: short stacking energy: -79.702 Base-Backbone interact. energy: 3.364 local terms energy: -91.416305 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -184.372879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.372879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.449369 (E_RNA) where: Base-Base interactions energy: -100.486 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.725 local terms energy: -83.238062 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.076 (S_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: 79 Temperature: 1.200000 Total energy: -176.515297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.515297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.152233 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -53.741 Base-Backbone interact. energy: -0.213 local terms energy: -72.765745 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -181.575312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.575312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.575312 (E_RNA) where: Base-Base interactions energy: -99.972 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.324 local terms energy: -81.279528 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -11.398 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: 79 Temperature: 1.300000 Total energy: -167.438050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.438050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.557657 (E_RNA) where: Base-Base interactions energy: -96.973 where: short stacking energy: -50.981 Base-Backbone interact. energy: 0.568 local terms energy: -71.153573 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -188.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.313423 (E_RNA) where: Base-Base interactions energy: -116.183 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.125 local terms energy: -72.005233 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -334.694334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.694334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211846 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.353 local terms energy: -110.013913 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.518 (S_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: 80 Temperature: 0.950000 Total energy: -309.528242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.528242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.635871 (E_RNA) where: Base-Base interactions energy: -214.317 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.091 local terms energy: -95.227077 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.108 (S_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: 80 Temperature: 1.000000 Total energy: -294.505952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.505952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.505952 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.619 local terms energy: -93.122320 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -17.066 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -294.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.317077 (E_RNA) where: Base-Base interactions energy: -193.137 where: short stacking energy: -82.651 Base-Backbone interact. energy: -0.276 local terms energy: -100.904613 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.034 (S_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: 80 Temperature: 1.100000 Total energy: -206.566630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.566630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.622266 (E_RNA) where: Base-Base interactions energy: -116.662 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.021 local terms energy: -89.938817 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -226.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.475324 (E_RNA) where: Base-Base interactions energy: -151.694 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.453 local terms energy: -74.328790 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -221.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.101150 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.408 local terms energy: -73.496479 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.089 (S_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: 80 Temperature: 1.250000 Total energy: -162.952468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.952468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.199934 (E_RNA) where: Base-Base interactions energy: -85.851 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.096 local terms energy: -77.252070 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.247 (S_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: 80 Temperature: 1.300000 Total energy: -182.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760584 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.717 local terms energy: -81.007064 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -139.407524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.407524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.473697 (E_RNA) where: Base-Base interactions energy: -77.397 where: short stacking energy: -40.572 Base-Backbone interact. energy: 0.958 local terms energy: -63.034797 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -323.592195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.592195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.705921 (E_RNA) where: Base-Base interactions energy: -225.425 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.897 local terms energy: -97.384437 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.114 (S_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: 81 Temperature: 0.950000 Total energy: -298.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.418232 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -85.235 Base-Backbone interact. energy: -1.154 local terms energy: -98.454100 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -303.786851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.786851 (E_RNA) where: Base-Base interactions energy: -207.940 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.634 local terms energy: -95.212421 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -19.708 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -306.996540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.996540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996540 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -87.967 Base-Backbone interact. energy: 0.054 local terms energy: -103.625401 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -28.936 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -189.212596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.212596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.212596 (E_RNA) where: Base-Base interactions energy: -100.593 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.147 local terms energy: -88.473059 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.151 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -249.156197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.157108 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.288 local terms energy: -70.530966 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -212.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.155089 (E_RNA) where: Base-Base interactions energy: -136.893 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.676 local terms energy: -74.586179 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.031 (S_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: 81 Temperature: 1.250000 Total energy: -178.125678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.125678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.275182 (E_RNA) where: Base-Base interactions energy: -106.882 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.347 local terms energy: -71.045624 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.150 (S_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: 81 Temperature: 1.300000 Total energy: -153.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.269829 (E_RNA) where: Base-Base interactions energy: -78.808 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.456 local terms energy: -74.005117 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -139.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.754617 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.178 local terms energy: -57.361453 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -7.043 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: 82 Temperature: 0.900000 Total energy: -294.228569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.228569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.235525 (E_RNA) where: Base-Base interactions energy: -194.984 where: short stacking energy: -75.794 Base-Backbone interact. energy: 0.151 local terms energy: -99.402120 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -302.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.589689 (E_RNA) where: Base-Base interactions energy: -206.829 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.675 local terms energy: -95.085402 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -18.686 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: 82 Temperature: 1.000000 Total energy: -300.028947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.028947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.028947 (E_RNA) where: Base-Base interactions energy: -202.929 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.081 local terms energy: -97.019181 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -22.327 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -265.968025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.992595 (E_RNA) where: Base-Base interactions energy: -173.331 where: short stacking energy: -63.663 Base-Backbone interact. energy: -1.437 local terms energy: -91.224555 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.025 (S_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: 82 Temperature: 1.100000 Total energy: -260.747001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.747001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.058023 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.276 local terms energy: -86.056033 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -192.924516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.924516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.939463 (E_RNA) where: Base-Base interactions energy: -104.894 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.138 local terms energy: -87.907854 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -204.194418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.194418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.194418 (E_RNA) where: Base-Base interactions energy: -128.676 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.675 local terms energy: -74.842950 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -161.718647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.002599 (E_RNA) where: Base-Base interactions energy: -97.983 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.163 local terms energy: -67.856465 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -164.576985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.576985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.578580 (E_RNA) where: Base-Base interactions energy: -88.716 where: short stacking energy: -41.355 Base-Backbone interact. energy: -0.718 local terms energy: -75.144533 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -156.107710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.107710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.324001 (E_RNA) where: Base-Base interactions energy: -90.587 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.367 local terms energy: -65.370096 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -298.886461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.886461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.886461 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.315 local terms energy: -96.323965 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -17.009 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -297.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.654469 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -83.208 Base-Backbone interact. energy: 2.312 local terms energy: -104.335679 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -298.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.791174 (E_RNA) where: Base-Base interactions energy: -200.367 where: short stacking energy: -79.093 Base-Backbone interact. energy: 1.367 local terms energy: -99.791281 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.193 (S_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: 83 Temperature: 1.050000 Total energy: -285.439836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.439836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.656998 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -86.060 Base-Backbone interact. energy: 0.545 local terms energy: -90.074527 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.217 (S_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: 83 Temperature: 1.100000 Total energy: -256.530058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.530058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.584533 (E_RNA) where: Base-Base interactions energy: -173.725 where: short stacking energy: -60.479 Base-Backbone interact. energy: 1.437 local terms energy: -84.296396 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -181.770619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.770619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.830728 (E_RNA) where: Base-Base interactions energy: -90.845 where: short stacking energy: -52.740 Base-Backbone interact. energy: -0.005 local terms energy: -90.981210 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.060 (S_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: 83 Temperature: 1.200000 Total energy: -173.141183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.141183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.802628 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.075 local terms energy: -83.410896 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.661 (S_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: 83 Temperature: 1.250000 Total energy: -172.489707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.489707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.568650 (E_RNA) where: Base-Base interactions energy: -99.783 where: short stacking energy: -48.616 Base-Backbone interact. energy: -1.418 local terms energy: -71.367435 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -172.059669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.059669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.601506 (E_RNA) where: Base-Base interactions energy: -102.453 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.480 local terms energy: -69.668071 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -156.311162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.351519 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -43.510 Base-Backbone interact. energy: 0.698 local terms energy: -64.429914 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.040 (S_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: 84 Temperature: 0.900000 Total energy: -322.579157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579157 (E_RNA) where: Base-Base interactions energy: -221.264 where: short stacking energy: -92.865 Base-Backbone interact. energy: -0.197 local terms energy: -101.118741 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -24.181 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -305.754183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.754183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.754183 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.571 local terms energy: -97.100490 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -26.872 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -291.046903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.069470 (E_RNA) where: Base-Base interactions energy: -198.158 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.264 local terms energy: -92.647597 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -285.355163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.355163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.355163 (E_RNA) where: Base-Base interactions energy: -190.601 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.089 local terms energy: -94.664440 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -20.670 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -269.729190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.786739 (E_RNA) where: Base-Base interactions energy: -180.054 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.346 local terms energy: -89.387291 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -194.967980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.967980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.142710 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -55.493 Base-Backbone interact. energy: -0.628 local terms energy: -82.472374 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -158.262781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.262781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.304697 (E_RNA) where: Base-Base interactions energy: -92.858 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.114 local terms energy: -65.332447 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.042 (S_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: 84 Temperature: 1.250000 Total energy: -160.344211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.344211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.344211 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -35.848 Base-Backbone interact. energy: -1.277 local terms energy: -66.105347 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -0.918 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -160.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.500621 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -50.503 Base-Backbone interact. energy: -0.229 local terms energy: -68.409757 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -8.208 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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -151.709711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.709711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.047078 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -51.264 Base-Backbone interact. energy: 0.043 local terms energy: -73.203796 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.337 (S_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: 85 Temperature: 0.900000 Total energy: -326.647840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.647840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704534 (E_RNA) where: Base-Base interactions energy: -225.033 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.578 local terms energy: -101.092782 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -301.789616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.789616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.809633 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -90.814 Base-Backbone interact. energy: 1.819 local terms energy: -98.631999 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.020 (S_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: 85 Temperature: 1.000000 Total energy: -295.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251457 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.262 local terms energy: -99.020052 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -296.750149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.750149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.762177 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -79.493 Base-Backbone interact. energy: -1.033 local terms energy: -98.036379 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -286.599892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.599892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.632192 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.412 local terms energy: -95.896744 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -170.202825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.202825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324246 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -51.331 Base-Backbone interact. energy: 0.314 local terms energy: -89.464040 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.121 (S_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: 85 Temperature: 1.200000 Total energy: -182.921268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.887101 (E_RNA) where: Base-Base interactions energy: -100.452 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.317 local terms energy: -85.118298 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 2.966 (S_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: 85 Temperature: 1.250000 Total energy: -167.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.904627 (E_RNA) where: Base-Base interactions energy: -102.758 where: short stacking energy: -62.458 Base-Backbone interact. energy: 0.300 local terms energy: -65.446429 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.017 (S_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: -159.331748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.480847 (E_RNA) where: Base-Base interactions energy: -87.552 where: short stacking energy: -46.468 Base-Backbone interact. energy: -0.180 local terms energy: -71.748855 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -142.651718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.003499 (E_RNA) where: Base-Base interactions energy: -80.730 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.463 local terms energy: -61.810898 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.352 (S_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: 86 Temperature: 0.900000 Total energy: -322.207245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.207245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227979 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.394 local terms energy: -103.582714 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.021 (S_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: 86 Temperature: 0.950000 Total energy: -296.875206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.875206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.201584 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -80.941 Base-Backbone interact. energy: -1.143 local terms energy: -97.613256 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.326 (S_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: 86 Temperature: 1.000000 Total energy: -280.838043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.838043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.838043 (E_RNA) where: Base-Base interactions energy: -188.070 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.023 local terms energy: -92.745418 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.041 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -281.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.413919 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.938 local terms energy: -83.666663 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -18.908 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -271.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940582 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -80.395 Base-Backbone interact. energy: 1.091 local terms energy: -92.680445 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -189.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.605766 (E_RNA) where: Base-Base interactions energy: -106.645 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.198 local terms energy: -82.761918 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.108 (S_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: 86 Temperature: 1.200000 Total energy: -184.663112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.663112 (E_RNA) where: Base-Base interactions energy: -99.410 where: short stacking energy: -50.623 Base-Backbone interact. energy: -0.173 local terms energy: -85.080558 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -16.820 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -155.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.048326 (E_RNA) where: Base-Base interactions energy: -102.332 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.515 local terms energy: -52.202007 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.042 (S_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: -156.740674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.740674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.740674 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.077 local terms energy: -66.999256 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -11.315 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -156.669967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.669967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.851715 (E_RNA) where: Base-Base interactions energy: -77.714 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.412 local terms energy: -78.725885 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.182 (S_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: 87 Temperature: 0.900000 Total energy: -327.513907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.513907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543434 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.214 local terms energy: -101.025095 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.030 (S_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: 87 Temperature: 0.950000 Total energy: -302.940474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008910 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.025 local terms energy: -101.493439 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.068 (S_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: 87 Temperature: 1.000000 Total energy: -281.419481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.419481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.419481 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.097 local terms energy: -97.334250 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -22.734 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -285.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720367 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -87.617 Base-Backbone interact. energy: -0.297 local terms energy: -89.104182 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -261.501604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551663 (E_RNA) where: Base-Base interactions energy: -171.331 where: short stacking energy: -65.670 Base-Backbone interact. energy: 1.470 local terms energy: -91.690554 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -178.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.093460 (E_RNA) where: Base-Base interactions energy: -111.294 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.290 local terms energy: -67.509931 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.383 (S_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: 87 Temperature: 1.200000 Total energy: -183.893665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.893665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.089814 (E_RNA) where: Base-Base interactions energy: -105.646 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.192 local terms energy: -78.251091 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.196 (S_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: 87 Temperature: 1.250000 Total energy: -158.913310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.913310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.945518 (E_RNA) where: Base-Base interactions energy: -92.468 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.063 local terms energy: -66.414350 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.032 (S_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: -159.873503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.873503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987296 (E_RNA) where: Base-Base interactions energy: -95.078 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.056 local terms energy: -64.853565 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -169.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969812 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -55.793 Base-Backbone interact. energy: 2.284 local terms energy: -62.074182 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.191 (S_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: 88 Temperature: 0.900000 Total energy: -325.914817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.129336 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -94.855 Base-Backbone interact. energy: 0.328 local terms energy: -93.282229 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.215 (S_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: 88 Temperature: 0.950000 Total energy: -302.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.359053 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -87.997 Base-Backbone interact. energy: -1.236 local terms energy: -95.420159 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -278.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.066134 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.369 local terms energy: -96.193418 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.147 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -290.760228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.760228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.784087 (E_RNA) where: Base-Base interactions energy: -193.078 where: short stacking energy: -71.049 Base-Backbone interact. energy: 0.576 local terms energy: -98.281117 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -242.270928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.270928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.866026 (E_RNA) where: Base-Base interactions energy: -157.524 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.667 local terms energy: -84.675626 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -179.015047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.015047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.015047 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -46.894 Base-Backbone interact. energy: -0.630 local terms energy: -81.770228 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -181.447015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.447015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.780241 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -56.208 Base-Backbone interact. energy: -0.124 local terms energy: -79.943753 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.333 (S_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: 88 Temperature: 1.250000 Total energy: -197.180163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.180163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.212934 (E_RNA) where: Base-Base interactions energy: -121.941 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.268 local terms energy: -75.003689 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -169.709855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.709855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.829863 (E_RNA) where: Base-Base interactions energy: -95.515 where: short stacking energy: -52.092 Base-Backbone interact. energy: 1.015 local terms energy: -75.330357 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -157.120568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.120568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.120568 (E_RNA) where: Base-Base interactions energy: -85.057 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.045 local terms energy: -72.018041 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -6.610 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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -323.604540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.604540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614575 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.250 local terms energy: -99.866535 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -301.395119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.395119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412266 (E_RNA) where: Base-Base interactions energy: -197.958 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.183 local terms energy: -103.270861 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -283.892715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.892715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.898762 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.226 local terms energy: -91.469732 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.006 (S_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: -305.093158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129834 (E_RNA) where: Base-Base interactions energy: -205.060 where: short stacking energy: -81.828 Base-Backbone interact. energy: -1.781 local terms energy: -98.289446 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -248.117698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.272287 (E_RNA) where: Base-Base interactions energy: -159.223 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.066 local terms energy: -88.982874 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.155 (S_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: 89 Temperature: 1.150000 Total energy: -180.432939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.432939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479411 (E_RNA) where: Base-Base interactions energy: -100.657 where: short stacking energy: -44.237 Base-Backbone interact. energy: 1.148 local terms energy: -80.969904 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.046 (S_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: 89 Temperature: 1.200000 Total energy: -176.618312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.765296 (E_RNA) where: Base-Base interactions energy: -101.236 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.303 local terms energy: -75.225730 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.147 (S_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: 89 Temperature: 1.250000 Total energy: -160.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.208157 (E_RNA) where: Base-Base interactions energy: -86.602 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.377 local terms energy: -73.229266 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.178 (S_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: 89 Temperature: 1.300000 Total energy: -203.993374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.003713 (E_RNA) where: Base-Base interactions energy: -123.706 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.636 local terms energy: -79.661336 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -151.744969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.744969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.242311 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.359 local terms energy: -70.374855 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.497 (S_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: 90 Temperature: 0.900000 Total energy: -324.793502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.802192 (E_RNA) where: Base-Base interactions energy: -228.705 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.041 local terms energy: -96.056613 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -306.538503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.538503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544015 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.797 local terms energy: -107.893075 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.006 (S_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: 90 Temperature: 1.000000 Total energy: -299.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.734999 (E_RNA) where: Base-Base interactions energy: -201.137 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.486 local terms energy: -98.111328 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.023 (S_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: 90 Temperature: 1.050000 Total energy: -273.486920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536206 (E_RNA) where: Base-Base interactions energy: -181.976 where: short stacking energy: -71.347 Base-Backbone interact. energy: 1.055 local terms energy: -92.615545 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. 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: -244.747391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.747391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.762378 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.424 local terms energy: -76.169087 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.015 (S_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: 90 Temperature: 1.150000 Total energy: -182.641697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.641697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.660128 (E_RNA) where: Base-Base interactions energy: -101.832 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.174 local terms energy: -80.654329 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.018 (S_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: 90 Temperature: 1.200000 Total energy: -170.830389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.863080 (E_RNA) where: Base-Base interactions energy: -85.983 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.201 local terms energy: -84.678645 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.033 (S_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: 90 Temperature: 1.250000 Total energy: -164.451478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.451478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.984076 (E_RNA) where: Base-Base interactions energy: -87.094 where: short stacking energy: -45.278 Base-Backbone interact. energy: -0.132 local terms energy: -77.758889 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.533 (S_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: 90 Temperature: 1.300000 Total energy: -175.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681663 (E_RNA) where: Base-Base interactions energy: -111.052 where: short stacking energy: -42.514 Base-Backbone interact. energy: 1.284 local terms energy: -65.913443 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -154.897237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.897237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.060240 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -49.102 Base-Backbone interact. energy: -0.290 local terms energy: -59.418607 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.163 (S_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: 91 Temperature: 0.900000 Total energy: -335.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.281617 (E_RNA) where: Base-Base interactions energy: -226.316 where: short stacking energy: -92.492 Base-Backbone interact. energy: -0.781 local terms energy: -108.184724 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -26.937 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: 91 Temperature: 0.950000 Total energy: -298.474200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.474200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.503773 (E_RNA) where: Base-Base interactions energy: -207.390 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.650 local terms energy: -90.463123 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.030 (S_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: 91 Temperature: 1.000000 Total energy: -292.431788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.431788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.441738 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -83.653 Base-Backbone interact. energy: -0.193 local terms energy: -96.044367 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.010 (S_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: 91 Temperature: 1.050000 Total energy: -284.886740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.886740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.898146 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.539 local terms energy: -90.195299 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -245.531325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.531325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.762778 (E_RNA) where: Base-Base interactions energy: -158.085 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.307 local terms energy: -87.370889 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -194.573110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.745324 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -63.320 Base-Backbone interact. energy: 0.685 local terms energy: -94.064477 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.172 (S_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: 91 Temperature: 1.200000 Total energy: -173.288925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.288925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.449027 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -50.329 Base-Backbone interact. energy: -0.075 local terms energy: -79.414026 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.160 (S_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: 91 Temperature: 1.250000 Total energy: -164.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.419988 (E_RNA) where: Base-Base interactions energy: -90.289 where: short stacking energy: -51.568 Base-Backbone interact. energy: 2.145 local terms energy: -76.275376 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -153.839140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.839140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.839140 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.305 local terms energy: -72.660144 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -7.591 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: 91 Temperature: 1.350000 Total energy: -159.644883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.644883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.722877 (E_RNA) where: Base-Base interactions energy: -91.502 where: short stacking energy: -50.751 Base-Backbone interact. energy: -0.906 local terms energy: -67.314518 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.078 (S_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: 92 Temperature: 0.900000 Total energy: -340.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.082019 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -85.800 Base-Backbone interact. energy: -0.806 local terms energy: -105.403833 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -27.821 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: 92 Temperature: 0.950000 Total energy: -301.504676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.504676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.914136 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -96.542 Base-Backbone interact. energy: 0.781 local terms energy: -105.903043 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -282.018826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.105352 (E_RNA) where: Base-Base interactions energy: -175.098 where: short stacking energy: -77.485 Base-Backbone interact. energy: -0.254 local terms energy: -106.753308 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -287.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087998 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.188 local terms energy: -96.125783 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. 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: -253.596166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633595 (E_RNA) where: Base-Base interactions energy: -165.715 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.402 local terms energy: -87.516496 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -186.590016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.590016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.590016 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -55.442 Base-Backbone interact. energy: 0.816 local terms energy: -82.962019 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -15.363 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -202.873581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.890504 (E_RNA) where: Base-Base interactions energy: -137.033 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.543 local terms energy: -65.314974 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -180.641781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.641781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.926573 (E_RNA) where: Base-Base interactions energy: -116.574 where: short stacking energy: -57.398 Base-Backbone interact. energy: -0.031 local terms energy: -64.321572 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.285 (S_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: -169.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.827482 (E_RNA) where: Base-Base interactions energy: -95.690 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.668 local terms energy: -73.469641 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -153.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.952882 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.004 local terms energy: -64.412634 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -8.412 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -328.390390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.390390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501343 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.180 local terms energy: -104.297302 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -304.596092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596092 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.019 local terms energy: -107.025187 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -25.903 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -307.452727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.452727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.452727 (E_RNA) where: Base-Base interactions energy: -204.985 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.871 local terms energy: -101.596613 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.608 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -288.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.230679 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -82.556 Base-Backbone interact. energy: -1.566 local terms energy: -86.171767 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.082 (S_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: 93 Temperature: 1.100000 Total energy: -286.633837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.633837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.682340 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.266 local terms energy: -99.431241 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.049 (S_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: -238.532512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.532512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.532512 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -57.896 Base-Backbone interact. energy: 0.225 local terms energy: -73.233112 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -182.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.804285 (E_RNA) where: Base-Base interactions energy: -102.496 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.347 local terms energy: -79.960761 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -164.358241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.358241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.358241 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.404 local terms energy: -71.723522 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -2.583 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -165.202752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.202752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.238960 (E_RNA) where: Base-Base interactions energy: -89.394 where: short stacking energy: -43.276 Base-Backbone interact. energy: 0.188 local terms energy: -76.032907 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -144.989569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.989569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.038399 (E_RNA) where: Base-Base interactions energy: -81.338 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.486 local terms energy: -63.214667 where: bonds (distance) C4'-P energy: -3.976 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.049 (S_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: 94 Temperature: 0.900000 Total energy: -326.702149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.743845 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.154 local terms energy: -103.142820 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -299.137018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.137018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137018 (E_RNA) where: Base-Base interactions energy: -193.170 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.267 local terms energy: -105.700135 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -25.092 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -281.594743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.594743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597386 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.909 local terms energy: -97.068750 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -283.713045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.836250 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.298 local terms energy: -105.564043 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.123 (S_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: 94 Temperature: 1.100000 Total energy: -265.121688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.121688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.263536 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -73.736 Base-Backbone interact. energy: -1.174 local terms energy: -88.616223 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -202.951245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.951245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.954391 (E_RNA) where: Base-Base interactions energy: -120.064 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.949 local terms energy: -81.940572 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.003 (S_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: 94 Temperature: 1.200000 Total energy: -170.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.611538 (E_RNA) where: Base-Base interactions energy: -98.256 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.137 local terms energy: -72.218177 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -168.129193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.129193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.375888 (E_RNA) where: Base-Base interactions energy: -95.657 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.069 local terms energy: -72.650002 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -149.688793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.688793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.702302 (E_RNA) where: Base-Base interactions energy: -77.222 where: short stacking energy: -36.715 Base-Backbone interact. energy: -1.240 local terms energy: -71.240091 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -144.304705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.304705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.304705 (E_RNA) where: Base-Base interactions energy: -81.313 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.473 local terms energy: -62.518216 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -1.118 tors. eta vs tors. theta energy: -2.660 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -328.855622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.855622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.944990 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -93.006 Base-Backbone interact. energy: 0.084 local terms energy: -103.616754 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -298.285342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.285342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.285342 (E_RNA) where: Base-Base interactions energy: -190.119 where: short stacking energy: -94.149 Base-Backbone interact. energy: 0.207 local terms energy: -108.373167 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -294.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.504279 (E_RNA) where: Base-Base interactions energy: -190.406 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.118 local terms energy: -103.979836 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -285.972799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.972799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.972799 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.144 local terms energy: -96.559794 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -25.565 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -262.127100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.247159 (E_RNA) where: Base-Base interactions energy: -172.649 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.129 local terms energy: -89.469400 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -178.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.404154 (E_RNA) where: Base-Base interactions energy: -98.711 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.934 local terms energy: -78.758898 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.323 (S_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: 95 Temperature: 1.200000 Total energy: -171.509226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.509226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.532767 (E_RNA) where: Base-Base interactions energy: -95.584 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.309 local terms energy: -75.639515 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -168.407946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.407946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.483259 (E_RNA) where: Base-Base interactions energy: -83.633 where: short stacking energy: -47.599 Base-Backbone interact. energy: -0.517 local terms energy: -84.333197 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -151.243183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.435914 (E_RNA) where: Base-Base interactions energy: -83.601 where: short stacking energy: -52.226 Base-Backbone interact. energy: 1.979 local terms energy: -69.814407 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -147.959581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.959581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.986752 (E_RNA) where: Base-Base interactions energy: -81.310 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.453 local terms energy: -66.223715 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.027 (S_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: -309.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.782463 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.270 local terms energy: -108.822423 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -26.995 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -327.114151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.120619 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.386 local terms energy: -99.446709 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.006 (S_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: 96 Temperature: 1.000000 Total energy: -288.683777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.683777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.726190 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.194 local terms energy: -97.373050 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -271.707140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.707140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.716551 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -83.921 Base-Backbone interact. energy: 0.098 local terms energy: -97.387414 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.009 (S_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: 96 Temperature: 1.100000 Total energy: -259.212316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311498 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.339 local terms energy: -86.070094 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -197.549669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.549669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.555005 (E_RNA) where: Base-Base interactions energy: -110.192 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.175 local terms energy: -87.188006 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.005 (S_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: 96 Temperature: 1.200000 Total energy: -179.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013815 (E_RNA) where: Base-Base interactions energy: -102.866 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.138 local terms energy: -76.009776 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -153.628201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.628201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.647220 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -38.809 Base-Backbone interact. energy: -0.284 local terms energy: -72.567708 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.019 (S_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: -159.617568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.617568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.668867 (E_RNA) where: Base-Base interactions energy: -89.213 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.228 local terms energy: -70.227637 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -144.356836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.400476 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.920 local terms energy: -62.493429 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.044 (S_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: -302.575798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.618832 (E_RNA) where: Base-Base interactions energy: -201.669 where: short stacking energy: -90.261 Base-Backbone interact. energy: -1.784 local terms energy: -99.165382 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.043 (S_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: 97 Temperature: 0.950000 Total energy: -315.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.817211 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.746 local terms energy: -106.152997 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.215 (S_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: 97 Temperature: 1.000000 Total energy: -292.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777124 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.707 local terms energy: -89.948035 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -261.083767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.083767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.083767 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.290 local terms energy: -90.098676 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -19.105 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -284.235492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.235492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.283276 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.201 local terms energy: -96.650989 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -188.862022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.862022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108070 (E_RNA) where: Base-Base interactions energy: -117.455 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.129 local terms energy: -71.524574 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -176.473308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.288562 (E_RNA) where: Base-Base interactions energy: -100.468 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.360 local terms energy: -76.460441 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -159.116462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.116462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.309385 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.134 local terms energy: -68.932832 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.193 (S_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: 97 Temperature: 1.300000 Total energy: -149.447194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.447194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.470319 (E_RNA) where: Base-Base interactions energy: -84.160 where: short stacking energy: -43.224 Base-Backbone interact. energy: 0.370 local terms energy: -65.680681 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -144.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.577187 (E_RNA) where: Base-Base interactions energy: -74.419 where: short stacking energy: -33.572 Base-Backbone interact. energy: -1.011 local terms energy: -69.147203 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.017 (S_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: 98 Temperature: 0.900000 Total energy: -322.889583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.889583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898418 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.518 local terms energy: -97.542293 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -299.146678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.146678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161709 (E_RNA) where: Base-Base interactions energy: -195.963 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.599 local terms energy: -102.599231 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.015 (S_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: 98 Temperature: 1.000000 Total energy: -300.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.935742 (E_RNA) where: Base-Base interactions energy: -211.832 where: short stacking energy: -74.176 Base-Backbone interact. energy: -1.345 local terms energy: -87.758591 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -272.741980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.741980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767211 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.205 local terms energy: -91.758275 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -262.432744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.432744 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.228 local terms energy: -90.195065 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.286 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: 98 Temperature: 1.150000 Total energy: -192.972096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.972096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.357298 (E_RNA) where: Base-Base interactions energy: -115.615 where: short stacking energy: -59.287 Base-Backbone interact. energy: -0.135 local terms energy: -77.607659 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.385 (S_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: 98 Temperature: 1.200000 Total energy: -164.287310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.287310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.343240 (E_RNA) where: Base-Base interactions energy: -98.257 where: short stacking energy: -56.393 Base-Backbone interact. energy: 0.001 local terms energy: -66.087649 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.056 (S_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: 98 Temperature: 1.250000 Total energy: -173.177991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.177991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.146795 (E_RNA) where: Base-Base interactions energy: -104.731 where: short stacking energy: -52.046 Base-Backbone interact. energy: -1.612 local terms energy: -67.803782 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -173.083871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.083871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.123751 (E_RNA) where: Base-Base interactions energy: -98.298 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.209 local terms energy: -74.617521 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.866536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.866536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.121052 (E_RNA) where: Base-Base interactions energy: -73.031 where: short stacking energy: -43.765 Base-Backbone interact. energy: 0.153 local terms energy: -71.243020 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.255 (S_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: 99 Temperature: 0.900000 Total energy: -332.036575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036575 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.095 local terms energy: -108.219908 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -317.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.636211 (E_RNA) where: Base-Base interactions energy: -221.449 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.397 local terms energy: -95.790169 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.002 (S_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: 99 Temperature: 1.000000 Total energy: -285.716014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.716014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.913571 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.864 local terms energy: -90.126380 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. 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: -282.773703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.773703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781515 (E_RNA) where: Base-Base interactions energy: -190.417 where: short stacking energy: -85.771 Base-Backbone interact. energy: 0.558 local terms energy: -92.922566 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -269.137183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.137183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.319002 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.126 local terms energy: -94.482882 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.182 (S_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: 99 Temperature: 1.150000 Total energy: -165.352969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.352969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.352969 (E_RNA) where: Base-Base interactions energy: -90.964 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.379 local terms energy: -74.009938 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -189.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.110602 (E_RNA) where: Base-Base interactions energy: -120.216 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.033 local terms energy: -68.860836 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -177.863463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.863463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.195133 (E_RNA) where: Base-Base interactions energy: -107.737 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.412 local terms energy: -70.046704 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.332 (S_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: 99 Temperature: 1.300000 Total energy: -174.236298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.293903 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -52.383 Base-Backbone interact. energy: -0.296 local terms energy: -69.508005 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -157.703923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.703923 (E_RNA) where: Base-Base interactions energy: -86.255 where: short stacking energy: -41.482 Base-Backbone interact. energy: -0.307 local terms energy: -71.141959 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.869 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -328.827045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827045 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.455 local terms energy: -99.240086 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -297.067305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.067305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.106073 (E_RNA) where: Base-Base interactions energy: -202.577 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.593 local terms energy: -93.936939 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -296.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516630 (E_RNA) where: Base-Base interactions energy: -193.824 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.185 local terms energy: -102.507568 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -28.045 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -287.679974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.822789 (E_RNA) where: Base-Base interactions energy: -192.423 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.953 local terms energy: -94.447127 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -258.152469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.191556 (E_RNA) where: Base-Base interactions energy: -161.022 where: short stacking energy: -62.414 Base-Backbone interact. energy: -0.241 local terms energy: -96.927763 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.039 (S_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: 100 Temperature: 1.150000 Total energy: -187.064792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.106422 (E_RNA) where: Base-Base interactions energy: -115.426 where: short stacking energy: -61.159 Base-Backbone interact. energy: 1.625 local terms energy: -73.305688 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.042 (S_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: 100 Temperature: 1.200000 Total energy: -203.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.607394 (E_RNA) where: Base-Base interactions energy: -135.088 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.192 local terms energy: -68.327480 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -12.517 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -175.513769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.513769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.554404 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.105 local terms energy: -74.955086 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.041 (S_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: 100 Temperature: 1.300000 Total energy: -156.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.751477 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.168 local terms energy: -75.508706 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.074 (S_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: 100 Temperature: 1.350000 Total energy: -148.457996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.470866 (E_RNA) where: Base-Base interactions energy: -78.447 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.098 local terms energy: -69.925088 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.013 (S_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: 101 Temperature: 0.900000 Total energy: -326.845271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.241113 (E_RNA) where: Base-Base interactions energy: -221.936 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.212 local terms energy: -105.093873 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -289.253970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.253970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.277156 (E_RNA) where: Base-Base interactions energy: -195.942 where: short stacking energy: -72.729 Base-Backbone interact. energy: -1.112 local terms energy: -92.223482 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -264.050129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.050129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.096503 (E_RNA) where: Base-Base interactions energy: -177.936 where: short stacking energy: -69.741 Base-Backbone interact. energy: -0.519 local terms energy: -85.642346 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.046 (S_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: 101 Temperature: 1.050000 Total energy: -284.884228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.914881 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.696 local terms energy: -79.386431 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.031 (S_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: 101 Temperature: 1.100000 Total energy: -259.704226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.756533 (E_RNA) where: Base-Base interactions energy: -170.346 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.239 local terms energy: -89.172003 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -229.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.804028 (E_RNA) where: Base-Base interactions energy: -150.042 where: short stacking energy: -58.522 Base-Backbone interact. energy: -1.591 local terms energy: -78.170323 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -176.278997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.330994 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.210 local terms energy: -72.512445 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.052 (S_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: -160.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.934570 (E_RNA) where: Base-Base interactions energy: -91.655 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.192 local terms energy: -69.088243 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -186.717608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.717608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.862736 (E_RNA) where: Base-Base interactions energy: -116.858 where: short stacking energy: -55.701 Base-Backbone interact. energy: -0.204 local terms energy: -69.800900 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.145 (S_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: 101 Temperature: 1.350000 Total energy: -158.308642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.331030 (E_RNA) where: Base-Base interactions energy: -84.849 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.088 local terms energy: -73.393737 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.022 (S_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: -310.894021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.894021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894021 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.281 local terms energy: -97.037660 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -23.602 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -317.549492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.549492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.676881 (E_RNA) where: Base-Base interactions energy: -217.435 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.765 local terms energy: -99.476820 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.127 (S_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: 102 Temperature: 1.000000 Total energy: -286.857271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.857271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.884199 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -71.770 Base-Backbone interact. energy: -0.838 local terms energy: -94.966418 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -269.918164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.918164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972942 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.271 local terms energy: -83.375294 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.055 (S_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: 102 Temperature: 1.100000 Total energy: -260.215319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.215319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.713788 (E_RNA) where: Base-Base interactions energy: -172.850 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.130 local terms energy: -87.733141 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -224.143666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255956 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.195 local terms energy: -86.390347 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -182.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247135 (E_RNA) where: Base-Base interactions energy: -99.704 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.427 local terms energy: -82.115612 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -16.683 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: 102 Temperature: 1.250000 Total energy: -175.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.219568 (E_RNA) where: Base-Base interactions energy: -96.410 where: short stacking energy: -53.288 Base-Backbone interact. energy: -0.174 local terms energy: -78.635959 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.032 (S_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: 102 Temperature: 1.300000 Total energy: -159.413625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.413625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.592760 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -51.381 Base-Backbone interact. energy: -0.985 local terms energy: -61.659179 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -167.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962522 (E_RNA) where: Base-Base interactions energy: -93.837 where: short stacking energy: -55.028 Base-Backbone interact. energy: 0.099 local terms energy: -74.225335 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.005 (S_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: -320.768500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.768500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.769541 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.864 local terms energy: -105.485557 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -326.894404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.894404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.976216 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.420 local terms energy: -107.410058 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.082 (S_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: 103 Temperature: 1.000000 Total energy: -301.639541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.639541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.639541 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.622 local terms energy: -85.649580 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -16.131 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -270.944043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.944043 (E_RNA) where: Base-Base interactions energy: -171.026 where: short stacking energy: -81.259 Base-Backbone interact. energy: -0.510 local terms energy: -99.407665 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -19.142 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -264.700432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.700432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.710607 (E_RNA) where: Base-Base interactions energy: -183.257 where: short stacking energy: -70.429 Base-Backbone interact. energy: 1.834 local terms energy: -83.287728 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -194.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.144902 (E_RNA) where: Base-Base interactions energy: -112.779 where: short stacking energy: -47.848 Base-Backbone interact. energy: -0.217 local terms energy: -81.148365 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -166.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.198011 (E_RNA) where: Base-Base interactions energy: -92.192 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.221 local terms energy: -73.784575 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -8.459 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: 103 Temperature: 1.250000 Total energy: -177.466247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.466247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.487364 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -55.523 Base-Backbone interact. energy: 1.122 local terms energy: -75.714345 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.021 (S_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: 103 Temperature: 1.300000 Total energy: -190.487848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.487848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598194 (E_RNA) where: Base-Base interactions energy: -116.609 where: short stacking energy: -46.221 Base-Backbone interact. energy: -0.389 local terms energy: -73.600317 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -159.340717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.090824 (E_RNA) where: Base-Base interactions energy: -92.015 where: short stacking energy: -64.165 Base-Backbone interact. energy: -0.425 local terms energy: -68.651705 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 1.750 (S_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: 104 Temperature: 0.900000 Total energy: -328.371696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379365 (E_RNA) where: Base-Base interactions energy: -224.141 where: short stacking energy: -100.315 Base-Backbone interact. energy: 0.582 local terms energy: -104.820178 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -314.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618392 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.416 local terms energy: -99.781386 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -24.101 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -263.143823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.143823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.280397 (E_RNA) where: Base-Base interactions energy: -178.119 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.101 local terms energy: -85.060565 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.137 (S_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: 104 Temperature: 1.050000 Total energy: -284.058001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114187 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.461 local terms energy: -92.771045 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -251.251153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.251153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.278333 (E_RNA) where: Base-Base interactions energy: -174.155 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.773 local terms energy: -76.350075 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -203.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806669 (E_RNA) where: Base-Base interactions energy: -122.115 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.370 local terms energy: -81.321079 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.037 (S_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: 104 Temperature: 1.200000 Total energy: -173.699328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.699328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.745097 (E_RNA) where: Base-Base interactions energy: -98.617 where: short stacking energy: -56.330 Base-Backbone interact. energy: 1.785 local terms energy: -76.912964 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.046 (S_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: -188.933935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.933935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.959752 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.008 local terms energy: -69.086014 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -163.950342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.950342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.000149 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.128 local terms energy: -67.869273 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.050 (S_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: 104 Temperature: 1.350000 Total energy: -147.088425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.088425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.114894 (E_RNA) where: Base-Base interactions energy: -89.178 where: short stacking energy: -50.718 Base-Backbone interact. energy: -0.274 local terms energy: -57.663652 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.026 (S_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: 105 Temperature: 0.900000 Total energy: -329.459818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544741 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.342 local terms energy: -101.211287 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -311.108801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.108801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.121562 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.535 local terms energy: -98.147832 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.013 (S_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: 105 Temperature: 1.000000 Total energy: -281.712506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738544 (E_RNA) where: Base-Base interactions energy: -182.749 where: short stacking energy: -81.411 Base-Backbone interact. energy: -1.459 local terms energy: -97.529869 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.026 (S_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: 105 Temperature: 1.050000 Total energy: -272.036541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410353 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -68.271 Base-Backbone interact. energy: -0.426 local terms energy: -73.564610 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -261.413603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.413603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.413603 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.450 local terms energy: -92.062443 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -15.833 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: 105 Temperature: 1.150000 Total energy: -216.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871144 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -58.627 Base-Backbone interact. energy: -1.196 local terms energy: -79.042519 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.039 (S_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: 105 Temperature: 1.200000 Total energy: -158.975652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.975652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.975652 (E_RNA) where: Base-Base interactions energy: -93.589 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.690 local terms energy: -64.696723 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -5.353 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -150.311596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.311596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.583858 (E_RNA) where: Base-Base interactions energy: -83.776 where: short stacking energy: -43.965 Base-Backbone interact. energy: -0.290 local terms energy: -66.517741 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -2.477 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -148.177648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.177648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.247557 (E_RNA) where: Base-Base interactions energy: -78.855 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.656 local terms energy: -68.736374 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.070 (S_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: 105 Temperature: 1.350000 Total energy: -144.436712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.436712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476145 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.062 local terms energy: -61.585802 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.039 (S_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: 106 Temperature: 0.900000 Total energy: -322.586205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.586205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.591808 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.157 local terms energy: -100.891823 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -302.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.234267 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.913 local terms energy: -98.271689 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.035 (S_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: 106 Temperature: 1.000000 Total energy: -283.662400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.662400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.816538 (E_RNA) where: Base-Base interactions energy: -193.159 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.536 local terms energy: -90.121486 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.154 (S_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: 106 Temperature: 1.050000 Total energy: -277.001662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.001662 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.550 local terms energy: -91.535100 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -23.379 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -260.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.729226 (E_RNA) where: Base-Base interactions energy: -174.135 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.143 local terms energy: -86.450756 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -209.154256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392957 (E_RNA) where: Base-Base interactions energy: -127.325 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.386 local terms energy: -81.682289 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -165.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438473 (E_RNA) where: Base-Base interactions energy: -90.026 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.655 local terms energy: -74.757939 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -155.951541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.985570 (E_RNA) where: Base-Base interactions energy: -77.958 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.141 local terms energy: -77.886922 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -155.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191885 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -49.077 Base-Backbone interact. energy: -0.268 local terms energy: -75.847527 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.002 (S_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: 106 Temperature: 1.350000 Total energy: -144.973548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.973548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.974975 (E_RNA) where: Base-Base interactions energy: -84.935 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.038 local terms energy: -60.002622 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.001 (S_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: 107 Temperature: 0.900000 Total energy: -331.171764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.171764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.171764 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -91.976 Base-Backbone interact. energy: -1.016 local terms energy: -101.177413 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -308.308497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.308497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.479229 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -77.236 Base-Backbone interact. energy: -0.907 local terms energy: -101.092236 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.171 (S_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: 107 Temperature: 1.000000 Total energy: -281.229346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.229346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.305949 (E_RNA) where: Base-Base interactions energy: -194.467 where: short stacking energy: -72.944 Base-Backbone interact. energy: -1.361 local terms energy: -85.478112 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -271.202255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.206827 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.040 local terms energy: -85.270725 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -266.009113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.009113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.168754 (E_RNA) where: Base-Base interactions energy: -188.131 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.801 local terms energy: -77.237362 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.160 (S_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: 107 Temperature: 1.150000 Total energy: -179.499121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.499121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.499121 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -56.498 Base-Backbone interact. energy: -0.653 local terms energy: -74.583152 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -193.559464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.579898 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -53.988 Base-Backbone interact. energy: 0.259 local terms energy: -80.513078 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -175.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.868612 (E_RNA) where: Base-Base interactions energy: -118.249 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.120 local terms energy: -57.500105 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -1.758 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -155.097420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.097420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.373266 (E_RNA) where: Base-Base interactions energy: -88.953 where: short stacking energy: -40.969 Base-Backbone interact. energy: -0.313 local terms energy: -66.106452 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.276 (S_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: 107 Temperature: 1.350000 Total energy: -165.562839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.562839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.608748 (E_RNA) where: Base-Base interactions energy: -87.458 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.116 local terms energy: -78.034806 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.046 (S_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: 108 Temperature: 0.900000 Total energy: -320.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.953109 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.965 local terms energy: -106.216898 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.159 (S_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: 108 Temperature: 0.950000 Total energy: -322.966100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.966100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.966100 (E_RNA) where: Base-Base interactions energy: -222.195 where: short stacking energy: -91.676 Base-Backbone interact. energy: -1.142 local terms energy: -99.629490 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -22.025 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -286.510852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.510852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517789 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -68.832 Base-Backbone interact. energy: 0.281 local terms energy: -85.288800 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.007 (S_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: 108 Temperature: 1.050000 Total energy: -280.546398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.546398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.983170 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.144 local terms energy: -92.854312 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -269.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.550670 (E_RNA) where: Base-Base interactions energy: -181.570 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.391 local terms energy: -87.589520 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.532 (S_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: 108 Temperature: 1.150000 Total energy: -188.192144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.192144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251782 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.152 local terms energy: -90.963490 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -181.016828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.016828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.125660 (E_RNA) where: Base-Base interactions energy: -105.147 where: short stacking energy: -63.535 Base-Backbone interact. energy: -1.675 local terms energy: -74.303642 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -157.440651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.440651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.559301 (E_RNA) where: Base-Base interactions energy: -85.136 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.890 local terms energy: -71.533386 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.119 (S_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: 108 Temperature: 1.300000 Total energy: -146.678935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.678935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.693421 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -35.132 Base-Backbone interact. energy: -1.000 local terms energy: -73.503462 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.014 (S_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: 108 Temperature: 1.350000 Total energy: -151.721820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.721820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.043954 (E_RNA) where: Base-Base interactions energy: -89.241 where: short stacking energy: -47.692 Base-Backbone interact. energy: 0.844 local terms energy: -63.646669 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.322 (S_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: 109 Temperature: 0.900000 Total energy: -308.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.061653 (E_RNA) where: Base-Base interactions energy: -210.352 where: short stacking energy: -68.815 Base-Backbone interact. energy: 0.729 local terms energy: -98.439062 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.014 (S_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: 109 Temperature: 0.950000 Total energy: -319.878581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878581 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.146 local terms energy: -107.125459 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -25.147 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -284.539639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.539639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.584963 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -64.040 Base-Backbone interact. energy: -1.050 local terms energy: -87.853859 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.045 (S_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: 109 Temperature: 1.050000 Total energy: -283.373520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.373520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.423720 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.758 local terms energy: -86.871862 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -251.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.072066 (E_RNA) where: Base-Base interactions energy: -155.755 where: short stacking energy: -71.947 Base-Backbone interact. energy: 0.152 local terms energy: -95.468845 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -171.479794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.479794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.599401 (E_RNA) where: Base-Base interactions energy: -88.877 where: short stacking energy: -53.487 Base-Backbone interact. energy: -0.222 local terms energy: -82.500675 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -180.496154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.496154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.496183 (E_RNA) where: Base-Base interactions energy: -98.283 where: short stacking energy: -52.039 Base-Backbone interact. energy: -1.511 local terms energy: -80.703113 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -160.819776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846142 (E_RNA) where: Base-Base interactions energy: -84.392 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.138 local terms energy: -76.316706 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -150.415622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.580301 (E_RNA) where: Base-Base interactions energy: -85.001 where: short stacking energy: -44.939 Base-Backbone interact. energy: -0.485 local terms energy: -65.094420 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.165 (S_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: 109 Temperature: 1.350000 Total energy: -165.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.474977 (E_RNA) where: Base-Base interactions energy: -105.285 where: short stacking energy: -36.308 Base-Backbone interact. energy: 0.099 local terms energy: -60.288501 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.067 (S_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: 110 Temperature: 0.900000 Total energy: -321.925613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925613 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -81.274 Base-Backbone interact. energy: 1.714 local terms energy: -99.586939 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -311.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431881 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.483 local terms energy: -97.978602 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -284.124395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.124395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.195361 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.028 local terms energy: -100.925102 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.071 (S_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: 110 Temperature: 1.050000 Total energy: -281.587376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587376 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.539 local terms energy: -81.809317 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -16.108 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -251.811734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.811734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.818380 (E_RNA) where: Base-Base interactions energy: -172.849 where: short stacking energy: -74.414 Base-Backbone interact. energy: 0.620 local terms energy: -79.588901 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -2.671 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -170.247380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247380 (E_RNA) where: Base-Base interactions energy: -81.575 where: short stacking energy: -45.976 Base-Backbone interact. energy: -0.338 local terms energy: -88.334860 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -7.646 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -181.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892507 (E_RNA) where: Base-Base interactions energy: -105.948 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.173 local terms energy: -75.771914 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -9.597 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -159.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.562738 (E_RNA) where: Base-Base interactions energy: -95.829 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.649 local terms energy: -63.084066 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -178.553540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.553540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.621959 (E_RNA) where: Base-Base interactions energy: -98.286 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.421 local terms energy: -79.914893 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.068 (S_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: 110 Temperature: 1.350000 Total energy: -133.341217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.781716 (E_RNA) where: Base-Base interactions energy: -61.719 where: short stacking energy: -29.231 Base-Backbone interact. energy: 0.149 local terms energy: -72.211754 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.440 (S_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: 111 Temperature: 0.900000 Total energy: -329.156766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.156766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.238887 (E_RNA) where: Base-Base interactions energy: -221.508 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.288 local terms energy: -107.443500 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -305.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927990 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.934 local terms energy: -94.241877 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -283.963151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.963151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.045295 (E_RNA) where: Base-Base interactions energy: -185.234 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.351 local terms energy: -98.459840 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -274.807078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.807078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821044 (E_RNA) where: Base-Base interactions energy: -179.107 where: short stacking energy: -77.918 Base-Backbone interact. energy: 0.021 local terms energy: -95.735094 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -289.283477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.283477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.321339 (E_RNA) where: Base-Base interactions energy: -202.555 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.180 local terms energy: -86.586225 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.038 (S_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: -179.669224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.669224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.669224 (E_RNA) where: Base-Base interactions energy: -104.185 where: short stacking energy: -54.407 Base-Backbone interact. energy: -0.363 local terms energy: -75.121145 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -11.647 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -173.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.246590 (E_RNA) where: Base-Base interactions energy: -87.470 where: short stacking energy: -44.605 Base-Backbone interact. energy: -0.221 local terms energy: -85.555701 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -169.280441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.280441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.291961 (E_RNA) where: Base-Base interactions energy: -95.602 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.216 local terms energy: -73.473712 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.012 (S_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: 111 Temperature: 1.300000 Total energy: -157.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.623100 (E_RNA) where: Base-Base interactions energy: -90.122 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.332 local terms energy: -67.168800 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.024 (S_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: 111 Temperature: 1.350000 Total energy: -145.234049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.234049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.219476 (E_RNA) where: Base-Base interactions energy: -86.118 where: short stacking energy: -43.890 Base-Backbone interact. energy: -0.347 local terms energy: -59.754614 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.985 (S_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: 112 Temperature: 0.900000 Total energy: -333.499187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.499187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.512907 (E_RNA) where: Base-Base interactions energy: -223.338 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.056 local terms energy: -110.119218 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. 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: -295.384315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.384315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.585102 (E_RNA) where: Base-Base interactions energy: -191.214 where: short stacking energy: -88.502 Base-Backbone interact. energy: -1.123 local terms energy: -103.248378 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.201 (S_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: 112 Temperature: 1.000000 Total energy: -291.333907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333907 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -75.440 Base-Backbone interact. energy: 0.049 local terms energy: -99.417108 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -17.963 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -266.339665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.339665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.405129 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.344 local terms energy: -84.355215 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -281.825360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.825360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.828312 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.745 local terms energy: -91.647766 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.003 (S_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: -169.371353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.371353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587258 (E_RNA) where: Base-Base interactions energy: -102.616 where: short stacking energy: -59.787 Base-Backbone interact. energy: 0.561 local terms energy: -67.531964 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.216 (S_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: 112 Temperature: 1.200000 Total energy: -184.426949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.426949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.426949 (E_RNA) where: Base-Base interactions energy: -104.400 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.168 local terms energy: -79.858474 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -10.465 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -150.038132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.098450 (E_RNA) where: Base-Base interactions energy: -83.592 where: short stacking energy: -39.239 Base-Backbone interact. energy: 0.012 local terms energy: -66.519050 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -163.957424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.957424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325873 (E_RNA) where: Base-Base interactions energy: -98.797 where: short stacking energy: -44.388 Base-Backbone interact. energy: 1.024 local terms energy: -66.553033 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -147.596805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.596805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.724542 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.150 local terms energy: -74.665732 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.128 (S_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: 113 Temperature: 0.900000 Total energy: -334.004056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.004056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.007798 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.326 local terms energy: -105.306460 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.004 (S_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: 113 Temperature: 0.950000 Total energy: -297.522504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522504 (E_RNA) where: Base-Base interactions energy: -203.684 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.136 local terms energy: -93.702841 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -16.603 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: 113 Temperature: 1.000000 Total energy: -296.602263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.602263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.643011 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -86.259 Base-Backbone interact. energy: -0.742 local terms energy: -98.386721 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -285.465383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512838 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.384 local terms energy: -97.429866 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.047 (S_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: 113 Temperature: 1.100000 Total energy: -273.767853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.767853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989883 (E_RNA) where: Base-Base interactions energy: -191.988 where: short stacking energy: -85.572 Base-Backbone interact. energy: 0.806 local terms energy: -82.807519 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.222 (S_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: 113 Temperature: 1.150000 Total energy: -184.515985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.515985 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.311 local terms energy: -79.545552 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -5.764 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -159.593975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.593975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.023892 (E_RNA) where: Base-Base interactions energy: -93.773 where: short stacking energy: -40.607 Base-Backbone interact. energy: 1.283 local terms energy: -67.533939 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.430 (S_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: 113 Temperature: 1.250000 Total energy: -163.914694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.914694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.037431 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -50.828 Base-Backbone interact. energy: 0.656 local terms energy: -80.291594 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -160.018296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.018296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.575338 (E_RNA) where: Base-Base interactions energy: -80.927 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.103 local terms energy: -79.545129 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -151.760469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.760469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.208299 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -46.512 Base-Backbone interact. energy: 0.103 local terms energy: -69.170248 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.448 (S_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: 114 Temperature: 0.900000 Total energy: -325.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.195970 (E_RNA) where: Base-Base interactions energy: -220.657 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.274 local terms energy: -104.264900 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.089 (S_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: 114 Temperature: 0.950000 Total energy: -308.071121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.071121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071121 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -71.924 Base-Backbone interact. energy: -1.413 local terms energy: -97.485789 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -23.440 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -287.912368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.912368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.164626 (E_RNA) where: Base-Base interactions energy: -187.385 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.592 local terms energy: -100.187796 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.252 (S_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: 114 Temperature: 1.050000 Total energy: -282.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.033381 (E_RNA) where: Base-Base interactions energy: -179.983 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.758 local terms energy: -101.292354 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.941 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -272.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532799 (E_RNA) where: Base-Base interactions energy: -181.666 where: short stacking energy: -81.775 Base-Backbone interact. energy: 0.405 local terms energy: -91.272395 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.180 (S_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: 114 Temperature: 1.150000 Total energy: -195.396900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.396900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433592 (E_RNA) where: Base-Base interactions energy: -108.916 where: short stacking energy: -50.036 Base-Backbone interact. energy: -1.717 local terms energy: -84.800360 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -174.683608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.683608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.683608 (E_RNA) where: Base-Base interactions energy: -97.805 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.166 local terms energy: -76.712386 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -9.368 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -158.943817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.943817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.943817 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.307 local terms energy: -82.327721 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -13.278 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -166.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.907432 (E_RNA) where: Base-Base interactions energy: -102.073 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.154 local terms energy: -64.679465 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -157.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.196356 (E_RNA) where: Base-Base interactions energy: -88.070 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.765 local terms energy: -68.361901 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.050 (S_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: 115 Temperature: 0.900000 Total energy: -327.804556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.827305 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.200 local terms energy: -102.240541 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -291.294821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.294821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484901 (E_RNA) where: Base-Base interactions energy: -187.070 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.051 local terms energy: -104.363750 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.190 (S_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: 115 Temperature: 1.000000 Total energy: -295.619331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.619331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.646393 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.225 local terms energy: -92.446966 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.027 (S_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: 115 Temperature: 1.050000 Total energy: -283.549027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.549027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.658517 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.353 local terms energy: -87.527726 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.109 (S_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: 115 Temperature: 1.100000 Total energy: -277.820354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.846983 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -77.631 Base-Backbone interact. energy: -1.088 local terms energy: -95.061001 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.027 (S_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: 115 Temperature: 1.150000 Total energy: -188.752015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.752015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.763603 (E_RNA) where: Base-Base interactions energy: -104.370 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.253 local terms energy: -84.141342 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -185.618818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.618818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.625186 (E_RNA) where: Base-Base interactions energy: -94.658 where: short stacking energy: -49.637 Base-Backbone interact. energy: -0.005 local terms energy: -90.962000 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.006 (S_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: 115 Temperature: 1.250000 Total energy: -166.938722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006813 (E_RNA) where: Base-Base interactions energy: -94.319 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.295 local terms energy: -72.392482 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -185.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.416001 (E_RNA) where: Base-Base interactions energy: -114.736 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.013 local terms energy: -70.667717 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -159.937848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.937848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.956936 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.505 local terms energy: -78.649342 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.019 (S_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: 116 Temperature: 0.900000 Total energy: -329.118938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176256 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.986 local terms energy: -107.180252 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. 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: -301.771344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.771344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.218783 (E_RNA) where: Base-Base interactions energy: -198.504 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.215 local terms energy: -103.499964 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.447 (S_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: 116 Temperature: 1.000000 Total energy: -284.007297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.196618 (E_RNA) where: Base-Base interactions energy: -186.133 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.771 local terms energy: -97.293373 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -284.276145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305700 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -77.061 Base-Backbone interact. energy: -0.263 local terms energy: -94.827440 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.030 (S_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: 116 Temperature: 1.100000 Total energy: -273.154242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.154242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.446435 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -80.634 Base-Backbone interact. energy: -2.121 local terms energy: -91.852323 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.292 (S_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: 116 Temperature: 1.150000 Total energy: -188.050933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.050933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.053250 (E_RNA) where: Base-Base interactions energy: -97.071 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.189 local terms energy: -90.793780 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.002 (S_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: 116 Temperature: 1.200000 Total energy: -169.121009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.121009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.165033 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -52.979 Base-Backbone interact. energy: -0.561 local terms energy: -78.392732 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -172.127087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.127087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.149035 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.436 local terms energy: -70.192727 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -151.342247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.342247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.342247 (E_RNA) where: Base-Base interactions energy: -81.716 where: short stacking energy: -38.969 Base-Backbone interact. energy: -0.204 local terms energy: -69.422141 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -2.681 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: 116 Temperature: 1.350000 Total energy: -155.129734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.166198 (E_RNA) where: Base-Base interactions energy: -88.753 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.667 local terms energy: -65.746247 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.036 (S_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: 117 Temperature: 0.900000 Total energy: -315.797514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912008 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -83.122 Base-Backbone interact. energy: -1.230 local terms energy: -99.620256 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. 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: -296.455252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.455252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.571391 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.364 local terms energy: -96.840427 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.116 (S_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: 117 Temperature: 1.000000 Total energy: -298.013316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.013316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.075945 (E_RNA) where: Base-Base interactions energy: -196.583 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.334 local terms energy: -101.159153 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.063 (S_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: 117 Temperature: 1.050000 Total energy: -276.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273565 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.740 local terms energy: -88.709034 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -15.091 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -257.782731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.782731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885835 (E_RNA) where: Base-Base interactions energy: -175.427 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.179 local terms energy: -82.279913 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -179.640387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.640387 (E_RNA) where: Base-Base interactions energy: -102.513 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.757 local terms energy: -76.370377 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -7.376 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -166.302171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.302171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.854719 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -53.463 Base-Backbone interact. energy: 0.156 local terms energy: -73.561837 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -160.283905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.283905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.320186 (E_RNA) where: Base-Base interactions energy: -91.657 where: short stacking energy: -47.547 Base-Backbone interact. energy: -0.524 local terms energy: -68.139473 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -158.120044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.120044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.672756 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -51.192 Base-Backbone interact. energy: -0.552 local terms energy: -66.879623 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -158.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.919178 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -50.744 Base-Backbone interact. energy: -0.108 local terms energy: -70.467591 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.026 (S_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: 118 Temperature: 0.900000 Total energy: -316.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732149 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.264 local terms energy: -101.266532 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -307.132161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.132161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.278005 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.569 local terms energy: -95.066108 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.146 (S_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: 118 Temperature: 1.000000 Total energy: -283.800994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.800994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866155 (E_RNA) where: Base-Base interactions energy: -183.614 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.301 local terms energy: -99.950700 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.065 (S_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: 118 Temperature: 1.050000 Total energy: -283.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.796651 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -79.489 Base-Backbone interact. energy: -1.021 local terms energy: -91.447717 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -264.641144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691074 (E_RNA) where: Base-Base interactions energy: -174.186 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.378 local terms energy: -90.126900 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -170.028075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.028075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.056723 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -45.959 Base-Backbone interact. energy: 0.876 local terms energy: -68.784121 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.029 (S_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: 118 Temperature: 1.200000 Total energy: -182.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340640 (E_RNA) where: Base-Base interactions energy: -109.554 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.056 local terms energy: -72.731467 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.030 (S_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: 118 Temperature: 1.250000 Total energy: -174.090461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.090461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.090461 (E_RNA) where: Base-Base interactions energy: -101.279 where: short stacking energy: -63.427 Base-Backbone interact. energy: 1.530 local terms energy: -74.341476 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.516 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -174.746872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.746872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.952851 (E_RNA) where: Base-Base interactions energy: -95.116 where: short stacking energy: -55.240 Base-Backbone interact. energy: -0.331 local terms energy: -79.505257 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -127.009520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.009520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.759115 (E_RNA) where: Base-Base interactions energy: -60.048 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.052 local terms energy: -67.659063 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.750 (S_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: 119 Temperature: 0.900000 Total energy: -313.517301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.517301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.596743 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -83.226 Base-Backbone interact. energy: 0.036 local terms energy: -101.433842 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. 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: -303.204896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.204896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.421670 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.794 local terms energy: -95.214160 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.217 (S_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: 119 Temperature: 1.000000 Total energy: -299.255534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.255534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290346 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.270 local terms energy: -105.541866 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.035 (S_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: -276.724983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.724983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.724983 (E_RNA) where: Base-Base interactions energy: -191.031 where: short stacking energy: -78.365 Base-Backbone interact. energy: -0.765 local terms energy: -84.928929 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -19.004 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -268.429333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.429333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.500274 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.290 local terms energy: -91.104475 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.071 (S_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: 119 Temperature: 1.150000 Total energy: -189.408719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822782 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.980 local terms energy: -63.714347 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.414 (S_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: 119 Temperature: 1.200000 Total energy: -168.931717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.954171 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -49.004 Base-Backbone interact. energy: -0.374 local terms energy: -77.440665 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -172.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.920648 (E_RNA) where: Base-Base interactions energy: -93.851 where: short stacking energy: -55.192 Base-Backbone interact. energy: 0.720 local terms energy: -79.790348 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.031 (S_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: 119 Temperature: 1.300000 Total energy: -162.892467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.892467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.914727 (E_RNA) where: Base-Base interactions energy: -97.596 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.250 local terms energy: -65.067928 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -147.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.486398 (E_RNA) where: Base-Base interactions energy: -89.492 where: short stacking energy: -39.331 Base-Backbone interact. energy: 0.611 local terms energy: -58.604923 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.045 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -324.234746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.234746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.359176 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -82.898 Base-Backbone interact. energy: -1.014 local terms energy: -98.563233 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -316.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.920793 (E_RNA) where: Base-Base interactions energy: -213.845 where: short stacking energy: -92.407 Base-Backbone interact. energy: -0.265 local terms energy: -102.811378 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.001 (S_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: 120 Temperature: 1.000000 Total energy: -298.142198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.142198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.142198 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -87.552 Base-Backbone interact. energy: 0.554 local terms energy: -98.142537 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -25.426 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -279.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.954941 (E_RNA) where: Base-Base interactions energy: -191.169 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.189 local terms energy: -88.596621 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.011 (S_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: 120 Temperature: 1.100000 Total energy: -272.583396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.583396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.603194 (E_RNA) where: Base-Base interactions energy: -185.465 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.552 local terms energy: -86.585581 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.020 (S_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: 120 Temperature: 1.150000 Total energy: -173.293757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.293757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.313649 (E_RNA) where: Base-Base interactions energy: -97.005 where: short stacking energy: -58.456 Base-Backbone interact. energy: 1.215 local terms energy: -77.523353 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -171.892827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.892827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.993216 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -52.989 Base-Backbone interact. energy: 1.045 local terms energy: -77.542359 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -167.115110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.115110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.115110 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.023 local terms energy: -70.706403 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -164.208240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.208240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.287036 (E_RNA) where: Base-Base interactions energy: -97.242 where: short stacking energy: -61.181 Base-Backbone interact. energy: 1.737 local terms energy: -68.782058 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.079 (S_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: 120 Temperature: 1.350000 Total energy: -161.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.536312 (E_RNA) where: Base-Base interactions energy: -80.328 where: short stacking energy: -51.258 Base-Backbone interact. energy: 0.237 local terms energy: -81.444841 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.307 (S_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: 121 Temperature: 0.900000 Total energy: -328.789816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789816 (E_RNA) where: Base-Base interactions energy: -223.261 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.918 local terms energy: -104.611113 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -26.776 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: 121 Temperature: 0.950000 Total energy: -299.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.302626 (E_RNA) where: Base-Base interactions energy: -204.196 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.533 local terms energy: -94.573197 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -315.282659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283408 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.420 local terms energy: -103.305895 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -281.444455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.501409 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.470 local terms energy: -87.515943 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -262.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513339 (E_RNA) where: Base-Base interactions energy: -173.524 where: short stacking energy: -66.772 Base-Backbone interact. energy: -0.824 local terms energy: -88.165100 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.291 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -187.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.348629 (E_RNA) where: Base-Base interactions energy: -107.214 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.009 local terms energy: -80.125449 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -254.544979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.544979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.582523 (E_RNA) where: Base-Base interactions energy: -164.621 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.097 local terms energy: -89.864279 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.038 (S_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: -166.718886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.718886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.734059 (E_RNA) where: Base-Base interactions energy: -88.515 where: short stacking energy: -49.887 Base-Backbone interact. energy: -0.733 local terms energy: -77.486401 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -160.134255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.134255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.183432 (E_RNA) where: Base-Base interactions energy: -90.482 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.081 local terms energy: -69.620087 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.049 (S_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: 121 Temperature: 1.350000 Total energy: -148.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.089884 (E_RNA) where: Base-Base interactions energy: -86.794 where: short stacking energy: -44.397 Base-Backbone interact. energy: -0.488 local terms energy: -60.807777 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.002 (S_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: 122 Temperature: 0.900000 Total energy: -324.429594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.429594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.429594 (E_RNA) where: Base-Base interactions energy: -224.191 where: short stacking energy: -89.583 Base-Backbone interact. energy: 0.332 local terms energy: -100.569813 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.870 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: 122 Temperature: 0.950000 Total energy: -308.865159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000221 (E_RNA) where: Base-Base interactions energy: -209.102 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.730 local terms energy: -99.168811 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -297.498507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.498507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.538473 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.373 local terms energy: -97.244800 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -282.660872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679565 (E_RNA) where: Base-Base interactions energy: -190.454 where: short stacking energy: -91.391 Base-Backbone interact. energy: -1.330 local terms energy: -90.895899 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -273.600833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.600833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.785485 (E_RNA) where: Base-Base interactions energy: -192.277 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.339 local terms energy: -81.168705 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.185 (S_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: 122 Temperature: 1.150000 Total energy: -179.779369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.779369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834121 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -56.295 Base-Backbone interact. energy: 0.913 local terms energy: -74.443762 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -256.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.881692 (E_RNA) where: Base-Base interactions energy: -172.383 where: short stacking energy: -75.523 Base-Backbone interact. energy: -1.050 local terms energy: -83.448532 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -18.135 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -176.552154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.552154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.793239 (E_RNA) where: Base-Base interactions energy: -96.845 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.149 local terms energy: -79.799673 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.241 (S_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: 122 Temperature: 1.300000 Total energy: -146.731373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.731373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923174 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.463 local terms energy: -61.699588 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.192 (S_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: 122 Temperature: 1.350000 Total energy: -162.368343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.368343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.558093 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.212 local terms energy: -70.941686 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.190 (S_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: 123 Temperature: 0.900000 Total energy: -323.358841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.358841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.483571 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -85.136 Base-Backbone interact. energy: 2.451 local terms energy: -98.580617 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.125 (S_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: 123 Temperature: 0.950000 Total energy: -296.641073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.641073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.653652 (E_RNA) where: Base-Base interactions energy: -200.866 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.846 local terms energy: -94.941744 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -287.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.815025 (E_RNA) where: Base-Base interactions energy: -188.669 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.213 local terms energy: -98.932632 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.062 (S_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: 123 Temperature: 1.050000 Total energy: -279.226900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.226900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.226900 (E_RNA) where: Base-Base interactions energy: -181.888 where: short stacking energy: -74.395 Base-Backbone interact. energy: -1.444 local terms energy: -95.895423 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.389 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -276.691179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.046714 (E_RNA) where: Base-Base interactions energy: -181.529 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.961 local terms energy: -94.556690 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -263.186191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.186191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.215785 (E_RNA) where: Base-Base interactions energy: -178.871 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.858 local terms energy: -83.486186 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.030 (S_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: 123 Temperature: 1.200000 Total energy: -174.174857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.174857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.627910 (E_RNA) where: Base-Base interactions energy: -93.676 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.014 local terms energy: -80.938603 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -175.776136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.776136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.408453 (E_RNA) where: Base-Base interactions energy: -93.959 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.216 local terms energy: -82.233071 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.632 (S_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: 123 Temperature: 1.300000 Total energy: -158.190543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.190543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.562001 (E_RNA) where: Base-Base interactions energy: -87.150 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.209 local terms energy: -71.202526 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.371 (S_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: 123 Temperature: 1.350000 Total energy: -160.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.849127 (E_RNA) where: Base-Base interactions energy: -88.286 where: short stacking energy: -50.465 Base-Backbone interact. energy: 0.345 local terms energy: -72.907764 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.074 (S_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: 124 Temperature: 0.900000 Total energy: -299.395290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395290 (E_RNA) where: Base-Base interactions energy: -199.017 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.398 local terms energy: -99.980464 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -24.792 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -318.812336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.812336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.849753 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -93.973 Base-Backbone interact. energy: -1.989 local terms energy: -99.002093 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -282.222576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.222576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.306014 (E_RNA) where: Base-Base interactions energy: -181.438 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.179 local terms energy: -100.689404 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.083 (S_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: 124 Temperature: 1.050000 Total energy: -290.798659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.798659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.953521 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.345 local terms energy: -88.931119 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -285.294851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.294851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.323447 (E_RNA) where: Base-Base interactions energy: -185.962 where: short stacking energy: -75.944 Base-Backbone interact. energy: -0.842 local terms energy: -98.519087 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -271.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.786236 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.441 local terms energy: -79.321742 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -161.614009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.614009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634688 (E_RNA) where: Base-Base interactions energy: -84.654 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.288 local terms energy: -77.692689 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -164.483498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.483498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707814 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -51.580 Base-Backbone interact. energy: 0.259 local terms energy: -70.347937 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -154.488154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.488154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948444 (E_RNA) where: Base-Base interactions energy: -83.149 where: short stacking energy: -46.362 Base-Backbone interact. energy: 1.514 local terms energy: -73.313056 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.460 (S_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: 124 Temperature: 1.350000 Total energy: -152.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.946544 (E_RNA) where: Base-Base interactions energy: -87.276 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.320 local terms energy: -65.349767 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.003 (S_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: 125 Temperature: 0.900000 Total energy: -313.934824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.934824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.937831 (E_RNA) where: Base-Base interactions energy: -204.224 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.177 local terms energy: -109.537720 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -299.339117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395438 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -94.917 Base-Backbone interact. energy: -0.855 local terms energy: -99.867941 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.056 (S_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: 125 Temperature: 1.000000 Total energy: -316.144411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.144411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.144411 (E_RNA) where: Base-Base interactions energy: -223.637 where: short stacking energy: -83.134 Base-Backbone interact. energy: 0.423 local terms energy: -92.931012 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -21.268 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -283.486583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.496608 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -69.099 Base-Backbone interact. energy: 0.452 local terms energy: -88.222026 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.010 (S_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: 125 Temperature: 1.100000 Total energy: -280.470911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.470911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.497616 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.293 local terms energy: -90.753985 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.027 (S_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: 125 Temperature: 1.150000 Total energy: -252.533797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.533797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569715 (E_RNA) where: Base-Base interactions energy: -167.047 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.861 local terms energy: -84.661413 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.036 (S_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: -166.064366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.064366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.135001 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.454 local terms energy: -81.553636 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -171.657880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710887 (E_RNA) where: Base-Base interactions energy: -98.365 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.164 local terms energy: -73.181110 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -164.847214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.847214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.889223 (E_RNA) where: Base-Base interactions energy: -98.358 where: short stacking energy: -46.262 Base-Backbone interact. energy: -1.191 local terms energy: -65.340023 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.042 (S_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: 125 Temperature: 1.350000 Total energy: -136.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.218806 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -34.794 Base-Backbone interact. energy: 1.018 local terms energy: -73.392693 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. 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: -312.244487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.285513 (E_RNA) where: Base-Base interactions energy: -208.542 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.116 local terms energy: -103.627510 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.041 (S_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: 126 Temperature: 0.950000 Total energy: -308.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.713365 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -97.538 Base-Backbone interact. energy: -0.233 local terms energy: -102.002567 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.032 (S_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: 126 Temperature: 1.000000 Total energy: -296.038377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.038377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.038377 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.664 local terms energy: -98.844586 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -21.948 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: 126 Temperature: 1.050000 Total energy: -306.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.200055 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.392 local terms energy: -90.304022 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.008 (S_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: 126 Temperature: 1.100000 Total energy: -270.263030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479964 (E_RNA) where: Base-Base interactions energy: -178.354 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.475 local terms energy: -91.650944 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.217 (S_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: 126 Temperature: 1.150000 Total energy: -264.008404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.008404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120317 (E_RNA) where: Base-Base interactions energy: -178.917 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.344 local terms energy: -84.859951 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.112 (S_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: -188.329446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.329446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.370926 (E_RNA) where: Base-Base interactions energy: -103.677 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.134 local terms energy: -84.559875 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.041 (S_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: 126 Temperature: 1.250000 Total energy: -171.716583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.716583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.026022 (E_RNA) where: Base-Base interactions energy: -97.387 where: short stacking energy: -50.782 Base-Backbone interact. energy: -1.020 local terms energy: -73.618713 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -147.842373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.842373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974694 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.368 local terms energy: -62.555933 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.132 (S_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: 126 Temperature: 1.350000 Total energy: -177.673698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.673698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.059477 (E_RNA) where: Base-Base interactions energy: -105.036 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.620 local terms energy: -72.404031 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. 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: -300.244250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.244250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.399213 (E_RNA) where: Base-Base interactions energy: -198.754 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.850 local terms energy: -100.795335 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -296.421987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.435932 (E_RNA) where: Base-Base interactions energy: -204.966 where: short stacking energy: -79.660 Base-Backbone interact. energy: -1.198 local terms energy: -90.271681 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.014 (S_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: 127 Temperature: 1.000000 Total energy: -287.907979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027125 (E_RNA) where: Base-Base interactions energy: -196.441 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.752 local terms energy: -90.834550 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -280.020548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.020548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.021911 (E_RNA) where: Base-Base interactions energy: -187.117 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.330 local terms energy: -92.574310 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -296.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.289873 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -82.223 Base-Backbone interact. energy: -1.417 local terms energy: -78.744783 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.036 (S_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: 127 Temperature: 1.150000 Total energy: -274.340268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340268 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -68.438 Base-Backbone interact. energy: -1.183 local terms energy: -92.333848 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -189.850038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.850038 (E_RNA) where: Base-Base interactions energy: -110.981 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.121 local terms energy: -78.748175 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -153.918086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.918086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.263641 (E_RNA) where: Base-Base interactions energy: -78.019 where: short stacking energy: -40.650 Base-Backbone interact. energy: -0.873 local terms energy: -75.371398 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.346 (S_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: 127 Temperature: 1.300000 Total energy: -160.129300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.129300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.409385 (E_RNA) where: Base-Base interactions energy: -81.093 where: short stacking energy: -48.187 Base-Backbone interact. energy: 0.204 local terms energy: -79.520399 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.280 (S_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: 127 Temperature: 1.350000 Total energy: -163.910503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.910503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.956014 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.076 local terms energy: -79.523390 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -309.558893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.558893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626840 (E_RNA) where: Base-Base interactions energy: -195.967 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.654 local terms energy: -113.005122 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.068 (S_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: 128 Temperature: 0.950000 Total energy: -305.033275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.033275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.051322 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.422 local terms energy: -94.467787 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -292.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.632366 (E_RNA) where: Base-Base interactions energy: -194.204 where: short stacking energy: -85.305 Base-Backbone interact. energy: 0.347 local terms energy: -98.775233 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.021 (S_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: 128 Temperature: 1.050000 Total energy: -283.792060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.792060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.813416 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.297 local terms energy: -93.181994 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -276.101947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.101947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127593 (E_RNA) where: Base-Base interactions energy: -184.269 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.043 local terms energy: -91.815047 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.026 (S_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: 128 Temperature: 1.150000 Total energy: -268.859056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.097990 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.229 local terms energy: -83.351898 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.239 (S_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: 128 Temperature: 1.200000 Total energy: -161.043620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.043620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.053960 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -42.185 Base-Backbone interact. energy: 0.388 local terms energy: -70.690505 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -185.296776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.296776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.755432 (E_RNA) where: Base-Base interactions energy: -107.587 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.518 local terms energy: -77.650532 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.459 (S_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: 128 Temperature: 1.300000 Total energy: -170.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.280104 (E_RNA) where: Base-Base interactions energy: -103.324 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.286 local terms energy: -66.669759 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.204 (S_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: 128 Temperature: 1.350000 Total energy: -147.925273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.925273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.935041 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.932 local terms energy: -67.032423 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -311.238307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.238307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.238307 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.480 local terms energy: -99.614160 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -285.669416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.669416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.669416 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -82.669 Base-Backbone interact. energy: 0.401 local terms energy: -89.214833 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -15.427 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -296.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.089588 (E_RNA) where: Base-Base interactions energy: -205.705 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.542 local terms energy: -89.842660 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -285.076788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129942 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.499 local terms energy: -91.848180 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -269.537483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.546661 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.076 local terms energy: -92.933438 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -267.378259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.378259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378259 (E_RNA) where: Base-Base interactions energy: -187.061 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.995 local terms energy: -79.321513 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -15.622 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -169.426040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.426040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.426040 (E_RNA) where: Base-Base interactions energy: -96.389 where: short stacking energy: -55.304 Base-Backbone interact. energy: 1.298 local terms energy: -74.335046 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -10.719 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: 129 Temperature: 1.250000 Total energy: -180.239174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.239174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.355575 (E_RNA) where: Base-Base interactions energy: -100.681 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.145 local terms energy: -79.530315 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.116 (S_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: 129 Temperature: 1.300000 Total energy: -149.835291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.835291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.977981 (E_RNA) where: Base-Base interactions energy: -77.340 where: short stacking energy: -31.274 Base-Backbone interact. energy: 1.144 local terms energy: -73.781950 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.143 (S_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: 129 Temperature: 1.350000 Total energy: -169.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.977346 (E_RNA) where: Base-Base interactions energy: -95.374 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.154 local terms energy: -74.448639 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.091 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -322.363810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.363810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399636 (E_RNA) where: Base-Base interactions energy: -214.314 where: short stacking energy: -102.776 Base-Backbone interact. energy: -2.067 local terms energy: -106.018076 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -299.360471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.462466 (E_RNA) where: Base-Base interactions energy: -198.585 where: short stacking energy: -90.390 Base-Backbone interact. energy: 0.666 local terms energy: -101.543662 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.102 (S_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: 130 Temperature: 1.000000 Total energy: -299.937561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.950502 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -90.224 Base-Backbone interact. energy: 0.531 local terms energy: -94.896395 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.013 (S_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: 130 Temperature: 1.050000 Total energy: -282.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.785789 (E_RNA) where: Base-Base interactions energy: -189.311 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.619 local terms energy: -92.855739 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -273.854981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937483 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.233 local terms energy: -90.794235 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -284.224640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.522430 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.515 local terms energy: -89.085134 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.298 (S_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: 130 Temperature: 1.200000 Total energy: -176.035695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.122230 (E_RNA) where: Base-Base interactions energy: -112.638 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.155 local terms energy: -63.328848 where: bonds (distance) C4'-P energy: -9.686 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.087 (S_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: 130 Temperature: 1.250000 Total energy: -167.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.452249 (E_RNA) where: Base-Base interactions energy: -93.632 where: short stacking energy: -56.751 Base-Backbone interact. energy: 0.015 local terms energy: -73.835100 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -12.686 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -153.000575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.000575 (E_RNA) where: Base-Base interactions energy: -85.456 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.120 local terms energy: -67.424082 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -11.307 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -146.090333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.167957 (E_RNA) where: Base-Base interactions energy: -81.429 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.213 local terms energy: -66.525752 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -324.174090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.252862 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.309 local terms energy: -105.554136 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.079 (S_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: 131 Temperature: 0.950000 Total energy: -302.537169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.537169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.567359 (E_RNA) where: Base-Base interactions energy: -207.828 where: short stacking energy: -80.740 Base-Backbone interact. energy: 0.940 local terms energy: -95.680103 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -283.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.135404 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.476 local terms energy: -97.166833 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -281.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.322313 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.385 local terms energy: -84.275001 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.025 (S_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: 131 Temperature: 1.100000 Total energy: -287.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876306 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.860 local terms energy: -97.394505 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -267.580892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.580892 (E_RNA) where: Base-Base interactions energy: -183.610 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.347 local terms energy: -83.623018 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.068 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -180.669650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.669650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.677639 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.162 local terms energy: -76.358022 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -168.934688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.934688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.006624 (E_RNA) where: Base-Base interactions energy: -93.143 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.126 local terms energy: -75.737541 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.072 (S_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: 131 Temperature: 1.300000 Total energy: -169.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.477792 (E_RNA) where: Base-Base interactions energy: -99.901 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.116 local terms energy: -69.460678 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.405 (S_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: 131 Temperature: 1.350000 Total energy: -169.581241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.581241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.831640 (E_RNA) where: Base-Base interactions energy: -95.000 where: short stacking energy: -48.269 Base-Backbone interact. energy: 1.027 local terms energy: -75.858924 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.250 (S_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: 132 Temperature: 0.900000 Total energy: -295.730755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.730755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752721 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.485 local terms energy: -88.778726 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -314.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.003620 (E_RNA) where: Base-Base interactions energy: -214.115 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.658 local terms energy: -99.230975 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.003 (S_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: 132 Temperature: 1.000000 Total energy: -281.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513263 (E_RNA) where: Base-Base interactions energy: -188.559 where: short stacking energy: -75.065 Base-Backbone interact. energy: -0.356 local terms energy: -92.597980 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.057 (S_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: 132 Temperature: 1.050000 Total energy: -279.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.666931 (E_RNA) where: Base-Base interactions energy: -186.833 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.403 local terms energy: -92.430775 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.021 (S_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: 132 Temperature: 1.100000 Total energy: -280.251808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.251808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.262473 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -83.423 Base-Backbone interact. energy: 0.041 local terms energy: -94.172082 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -258.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185088 (E_RNA) where: Base-Base interactions energy: -178.429 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.768 local terms energy: -78.988614 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.046 (S_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: 132 Temperature: 1.200000 Total energy: -171.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.961450 (E_RNA) where: Base-Base interactions energy: -103.045 where: short stacking energy: -55.278 Base-Backbone interact. energy: -0.227 local terms energy: -68.689802 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.299 (S_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: 132 Temperature: 1.250000 Total energy: -162.478528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.478528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.045312 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -54.387 Base-Backbone interact. energy: 1.442 local terms energy: -78.425296 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -151.562942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.562942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.576794 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.154 local terms energy: -69.098640 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.014 (S_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: 132 Temperature: 1.350000 Total energy: -142.724014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.819523 (E_RNA) where: Base-Base interactions energy: -73.902 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.178 local terms energy: -68.740186 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.096 (S_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: 133 Temperature: 0.900000 Total energy: -303.610577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.610577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.669125 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -84.245 Base-Backbone interact. energy: -1.240 local terms energy: -94.626821 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -300.541310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558258 (E_RNA) where: Base-Base interactions energy: -203.980 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.280 local terms energy: -96.298613 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.017 (S_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: 133 Temperature: 1.000000 Total energy: -288.745086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.745086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865435 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.199 local terms energy: -91.291659 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -281.352563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.352563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393971 (E_RNA) where: Base-Base interactions energy: -182.697 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.691 local terms energy: -98.005840 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.041 (S_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: 133 Temperature: 1.100000 Total energy: -281.609033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.654745 (E_RNA) where: Base-Base interactions energy: -184.030 where: short stacking energy: -70.264 Base-Backbone interact. energy: -1.089 local terms energy: -96.535833 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -272.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.251965 (E_RNA) where: Base-Base interactions energy: -179.620 where: short stacking energy: -87.861 Base-Backbone interact. energy: 3.308 local terms energy: -95.940633 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.085 (S_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: 133 Temperature: 1.200000 Total energy: -185.105342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.241533 (E_RNA) where: Base-Base interactions energy: -102.914 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.200 local terms energy: -82.127411 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -167.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.091648 (E_RNA) where: Base-Base interactions energy: -93.157 where: short stacking energy: -49.406 Base-Backbone interact. energy: -0.158 local terms energy: -73.775999 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.022 (S_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: 133 Temperature: 1.300000 Total energy: -171.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.003257 (E_RNA) where: Base-Base interactions energy: -89.529 where: short stacking energy: -56.413 Base-Backbone interact. energy: 1.707 local terms energy: -84.181131 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.605 (S_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: 133 Temperature: 1.350000 Total energy: -145.684670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.684670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.745153 (E_RNA) where: Base-Base interactions energy: -88.863 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.146 local terms energy: -56.736558 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -313.616245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.616245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734352 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.258 local terms energy: -99.560575 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.118 (S_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: 134 Temperature: 0.950000 Total energy: -303.161801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.161801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240395 (E_RNA) where: Base-Base interactions energy: -210.775 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.995 local terms energy: -91.470605 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -294.537142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.537142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.574754 (E_RNA) where: Base-Base interactions energy: -200.132 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.201 local terms energy: -94.242284 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -281.933130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.933130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.933130 (E_RNA) where: Base-Base interactions energy: -195.509 where: short stacking energy: -72.128 Base-Backbone interact. energy: -0.495 local terms energy: -85.928877 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -267.137230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.137230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.214620 (E_RNA) where: Base-Base interactions energy: -176.820 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.490 local terms energy: -89.904788 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.077 (S_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: 134 Temperature: 1.150000 Total energy: -269.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.605874 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -62.759 Base-Backbone interact. energy: -1.261 local terms energy: -89.620301 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -197.955774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.955774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.955774 (E_RNA) where: Base-Base interactions energy: -105.280 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.023 local terms energy: -92.652309 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.819 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -152.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.301519 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -41.350 Base-Backbone interact. energy: -0.025 local terms energy: -63.932143 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -3.948 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -159.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.805533 (E_RNA) where: Base-Base interactions energy: -85.831 where: short stacking energy: -49.820 Base-Backbone interact. energy: 0.069 local terms energy: -74.043949 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.066 (S_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: 134 Temperature: 1.350000 Total energy: -149.950323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.950323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067906 (E_RNA) where: Base-Base interactions energy: -91.008 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.108 local terms energy: -58.951888 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -308.753756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799821 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.494 local terms energy: -109.944292 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -296.952939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.952939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158093 (E_RNA) where: Base-Base interactions energy: -199.663 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.193 local terms energy: -97.301806 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.205 (S_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: 135 Temperature: 1.000000 Total energy: -291.712774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.712774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720958 (E_RNA) where: Base-Base interactions energy: -195.923 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.256 local terms energy: -95.542181 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.008 (S_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: 135 Temperature: 1.050000 Total energy: -286.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.848345 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.211 local terms energy: -93.073155 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.010 (S_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: 135 Temperature: 1.100000 Total energy: -260.257384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.257384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.508716 (E_RNA) where: Base-Base interactions energy: -164.882 where: short stacking energy: -79.046 Base-Backbone interact. energy: 0.036 local terms energy: -95.662261 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.251 (S_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: 135 Temperature: 1.150000 Total energy: -270.547398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.547398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.579674 (E_RNA) where: Base-Base interactions energy: -184.348 where: short stacking energy: -58.206 Base-Backbone interact. energy: -0.660 local terms energy: -85.570986 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -185.708829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.879803 (E_RNA) where: Base-Base interactions energy: -96.231 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.585 local terms energy: -89.064302 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.171 (S_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: 135 Temperature: 1.250000 Total energy: -165.977873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.977873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.222657 (E_RNA) where: Base-Base interactions energy: -83.426 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.054 local terms energy: -82.742133 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -173.847665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.847665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.004566 (E_RNA) where: Base-Base interactions energy: -109.341 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.387 local terms energy: -64.277167 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.157 (S_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: 135 Temperature: 1.350000 Total energy: -163.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.428087 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.126 local terms energy: -72.932642 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.072 (S_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: -302.119378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.119378 (E_RNA) where: Base-Base interactions energy: -192.694 where: short stacking energy: -90.683 Base-Backbone interact. energy: 0.720 local terms energy: -110.145579 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -23.538 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -317.061651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.061651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.061651 (E_RNA) where: Base-Base interactions energy: -208.211 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.373 local terms energy: -108.477690 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -26.677 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: 136 Temperature: 1.000000 Total energy: -296.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.736992 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -73.674 Base-Backbone interact. energy: 0.150 local terms energy: -100.785322 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.100 (S_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: 136 Temperature: 1.050000 Total energy: -289.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.459048 (E_RNA) where: Base-Base interactions energy: -206.052 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.695 local terms energy: -82.712868 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -22.627 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -281.627299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.627299 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.298 local terms energy: -90.261579 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.418 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -267.571161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.571161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.592265 (E_RNA) where: Base-Base interactions energy: -184.210 where: short stacking energy: -75.832 Base-Backbone interact. energy: -0.281 local terms energy: -83.100951 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.021 (S_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: 136 Temperature: 1.200000 Total energy: -176.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123718 (E_RNA) where: Base-Base interactions energy: -95.818 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.182 local terms energy: -80.124358 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.016 (S_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: 136 Temperature: 1.250000 Total energy: -163.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.039456 (E_RNA) where: Base-Base interactions energy: -95.562 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.030 local terms energy: -68.446969 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.046 (S_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: 136 Temperature: 1.300000 Total energy: -156.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.369248 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -41.990 Base-Backbone interact. energy: 2.468 local terms energy: -74.640115 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.312 (S_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: 136 Temperature: 1.350000 Total energy: -159.388671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.388671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.427727 (E_RNA) where: Base-Base interactions energy: -90.266 where: short stacking energy: -51.760 Base-Backbone interact. energy: 0.370 local terms energy: -69.531021 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.039 (S_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: -296.855250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.937149 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.363 local terms energy: -101.926249 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.082 (S_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: 137 Temperature: 0.950000 Total energy: -303.508498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.508498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.636766 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.001 local terms energy: -96.993101 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -316.431072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.431072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467916 (E_RNA) where: Base-Base interactions energy: -214.854 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.455 local terms energy: -101.159184 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.037 (S_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: 137 Temperature: 1.050000 Total energy: -286.878410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.878410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.991365 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.176 local terms energy: -101.061449 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -276.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.684329 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -72.780 Base-Backbone interact. energy: 1.417 local terms energy: -84.505200 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -22.758 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -262.376314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.376314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482412 (E_RNA) where: Base-Base interactions energy: -172.959 where: short stacking energy: -75.899 Base-Backbone interact. energy: -0.485 local terms energy: -89.038517 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.106 (S_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: 137 Temperature: 1.200000 Total energy: -182.193445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.193445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.237400 (E_RNA) where: Base-Base interactions energy: -94.422 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.091 local terms energy: -87.724609 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.044 (S_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: 137 Temperature: 1.250000 Total energy: -173.194968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.194968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.915221 (E_RNA) where: Base-Base interactions energy: -99.726 where: short stacking energy: -42.726 Base-Backbone interact. energy: -1.400 local terms energy: -72.789238 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -156.343691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.343691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.389423 (E_RNA) where: Base-Base interactions energy: -77.148 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.159 local terms energy: -79.082386 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.046 (S_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: 137 Temperature: 1.350000 Total energy: -147.697987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.697987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.738298 (E_RNA) where: Base-Base interactions energy: -76.101 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.193 local terms energy: -71.444414 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.040 (S_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: 138 Temperature: 0.900000 Total energy: -300.069120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.069120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.082376 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.405 local terms energy: -97.515064 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -293.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995903 (E_RNA) where: Base-Base interactions energy: -188.713 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.132 local terms energy: -105.151551 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.492 (S_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: 138 Temperature: 1.000000 Total energy: -284.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.952629 (E_RNA) where: Base-Base interactions energy: -189.991 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.420 local terms energy: -94.540792 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -296.742363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.742363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.026540 (E_RNA) where: Base-Base interactions energy: -192.200 where: short stacking energy: -78.811 Base-Backbone interact. energy: -2.092 local terms energy: -102.733826 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.284 (S_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: 138 Temperature: 1.100000 Total energy: -261.214364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.214364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666738 (E_RNA) where: Base-Base interactions energy: -173.495 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.664 local terms energy: -87.507485 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.452 (S_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: 138 Temperature: 1.150000 Total energy: -263.485286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.485286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.655504 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.294 local terms energy: -85.470061 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.170 (S_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: 138 Temperature: 1.200000 Total energy: -179.265153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.403948 (E_RNA) where: Base-Base interactions energy: -114.662 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.745 local terms energy: -63.996490 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.139 (S_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: 138 Temperature: 1.250000 Total energy: -158.510541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.510541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.623326 (E_RNA) where: Base-Base interactions energy: -81.193 where: short stacking energy: -44.068 Base-Backbone interact. energy: -0.103 local terms energy: -77.326563 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -164.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.588706 (E_RNA) where: Base-Base interactions energy: -93.532 where: short stacking energy: -49.153 Base-Backbone interact. energy: 0.418 local terms energy: -71.474887 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -15.022 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: 138 Temperature: 1.350000 Total energy: -153.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.257558 (E_RNA) where: Base-Base interactions energy: -80.894 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.390 local terms energy: -72.973733 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.265 (S_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: 139 Temperature: 0.900000 Total energy: -310.418890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.418890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.513918 (E_RNA) where: Base-Base interactions energy: -217.631 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.314 local terms energy: -92.568896 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.095 (S_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: 139 Temperature: 0.950000 Total energy: -288.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.950628 (E_RNA) where: Base-Base interactions energy: -197.977 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.460 local terms energy: -90.513925 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -286.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151369 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.403 local terms energy: -96.536230 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -296.736514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.799402 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -82.596 Base-Backbone interact. energy: -2.173 local terms energy: -95.785775 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.063 (S_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: 139 Temperature: 1.100000 Total energy: -287.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.895201 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -90.447 Base-Backbone interact. energy: 0.967 local terms energy: -99.120982 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -26.022 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -251.254385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.254385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409759 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.226 local terms energy: -90.907190 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.155 (S_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: 139 Temperature: 1.200000 Total energy: -177.875635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.875635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.010436 (E_RNA) where: Base-Base interactions energy: -104.450 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.327 local terms energy: -73.232916 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.135 (S_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: 139 Temperature: 1.250000 Total energy: -173.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.246175 (E_RNA) where: Base-Base interactions energy: -99.040 where: short stacking energy: -38.937 Base-Backbone interact. energy: 0.243 local terms energy: -74.448514 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.033 (S_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: 139 Temperature: 1.300000 Total energy: -159.701268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.701268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.701268 (E_RNA) where: Base-Base interactions energy: -89.081 where: short stacking energy: -43.746 Base-Backbone interact. energy: -0.403 local terms energy: -70.216412 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -2.360 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: 139 Temperature: 1.350000 Total energy: -136.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.147238 (E_RNA) where: Base-Base interactions energy: -76.625 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.466 local terms energy: -59.055689 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -1.915 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: 140 Temperature: 0.900000 Total energy: -303.586529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.586529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.586529 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.596 local terms energy: -90.556577 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -17.178 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -297.262205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.369813 (E_RNA) where: Base-Base interactions energy: -196.874 where: short stacking energy: -82.223 Base-Backbone interact. energy: -1.337 local terms energy: -99.158896 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -296.773299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.773299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964068 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.110 local terms energy: -101.664140 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -286.797874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.797874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.844224 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.620 local terms energy: -98.380193 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.046 (S_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: 140 Temperature: 1.100000 Total energy: -279.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.443955 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.454 local terms energy: -87.697478 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.086 (S_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: 140 Temperature: 1.150000 Total energy: -245.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.088431 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.881 local terms energy: -80.493937 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.019 (S_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: 140 Temperature: 1.200000 Total energy: -193.682312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.682312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.688148 (E_RNA) where: Base-Base interactions energy: -120.181 where: short stacking energy: -38.787 Base-Backbone interact. energy: 0.363 local terms energy: -73.870471 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.006 (S_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: 140 Temperature: 1.250000 Total energy: -190.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.553412 (E_RNA) where: Base-Base interactions energy: -111.419 where: short stacking energy: -49.291 Base-Backbone interact. energy: -1.234 local terms energy: -77.900433 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -157.031180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.031180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.050457 (E_RNA) where: Base-Base interactions energy: -78.830 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.012 local terms energy: -78.207867 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -150.076520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.076520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.310004 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -48.687 Base-Backbone interact. energy: 0.415 local terms energy: -61.870564 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -298.126877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.126877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.422099 (E_RNA) where: Base-Base interactions energy: -200.923 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.352 local terms energy: -97.146200 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. 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: -299.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.441026 (E_RNA) where: Base-Base interactions energy: -196.135 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.507 local terms energy: -102.798520 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -23.339 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: 141 Temperature: 1.000000 Total energy: -293.266295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.266295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.355699 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.679 local terms energy: -89.804443 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.089 (S_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: 141 Temperature: 1.050000 Total energy: -288.118081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.128975 (E_RNA) where: Base-Base interactions energy: -201.043 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.459 local terms energy: -86.626156 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -279.652281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.652281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.652281 (E_RNA) where: Base-Base interactions energy: -187.676 where: short stacking energy: -86.475 Base-Backbone interact. energy: 0.307 local terms energy: -92.282845 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -21.459 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -240.696695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.698740 (E_RNA) where: Base-Base interactions energy: -154.785 where: short stacking energy: -68.902 Base-Backbone interact. energy: -0.869 local terms energy: -85.044529 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.002 (S_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: 141 Temperature: 1.200000 Total energy: -184.592783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.592783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.106042 (E_RNA) where: Base-Base interactions energy: -114.815 where: short stacking energy: -51.701 Base-Backbone interact. energy: -0.204 local terms energy: -70.086821 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -180.620316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.620316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.684814 (E_RNA) where: Base-Base interactions energy: -105.353 where: short stacking energy: -60.897 Base-Backbone interact. energy: 0.923 local terms energy: -76.254428 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.064 (S_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: 141 Temperature: 1.300000 Total energy: -167.617172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.632955 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.663 local terms energy: -66.862328 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -147.350785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.350785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.395978 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -40.373 Base-Backbone interact. energy: 0.555 local terms energy: -82.048626 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -303.448528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.448528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.502237 (E_RNA) where: Base-Base interactions energy: -200.630 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.374 local terms energy: -102.499009 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.054 (S_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: 142 Temperature: 0.950000 Total energy: -306.832595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.832595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.832595 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.492 local terms energy: -88.910412 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -24.617 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: 142 Temperature: 1.000000 Total energy: -300.107275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.518577 (E_RNA) where: Base-Base interactions energy: -195.562 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.111 local terms energy: -104.845466 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.411 (S_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: 142 Temperature: 1.050000 Total energy: -282.349801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.349801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.455680 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.468 local terms energy: -87.966746 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.106 (S_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: 142 Temperature: 1.100000 Total energy: -263.266473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.266473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.496860 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -71.809 Base-Backbone interact. energy: 0.014 local terms energy: -87.642927 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.230 (S_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: 142 Temperature: 1.150000 Total energy: -275.424301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.424301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.424301 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.153 local terms energy: -91.278509 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -22.768 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -174.719667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.719667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.939379 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.336 local terms energy: -88.590307 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -183.859139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.859139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.326530 (E_RNA) where: Base-Base interactions energy: -102.788 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.065 local terms energy: -81.474168 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.467 (S_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: 142 Temperature: 1.300000 Total energy: -141.680680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.680680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.685074 (E_RNA) where: Base-Base interactions energy: -76.166 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.091 local terms energy: -65.427171 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.004 (S_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: 142 Temperature: 1.350000 Total energy: -151.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.766671 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.270 local terms energy: -68.421617 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -304.692815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.692815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.740537 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.268 local terms energy: -110.956429 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -303.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.105479 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.023 local terms energy: -100.179747 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.629 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: 143 Temperature: 1.000000 Total energy: -289.882499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.882499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.936436 (E_RNA) where: Base-Base interactions energy: -191.998 where: short stacking energy: -88.402 Base-Backbone interact. energy: 0.605 local terms energy: -98.543399 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.054 (S_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: 143 Temperature: 1.050000 Total energy: -291.979407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.979407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981442 (E_RNA) where: Base-Base interactions energy: -200.050 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.490 local terms energy: -91.441400 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.002 (S_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: 143 Temperature: 1.100000 Total energy: -244.106490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.140619 (E_RNA) where: Base-Base interactions energy: -156.666 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.377 local terms energy: -87.097422 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.034 (S_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: 143 Temperature: 1.150000 Total energy: -260.099926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.099926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.411799 (E_RNA) where: Base-Base interactions energy: -175.080 where: short stacking energy: -78.896 Base-Backbone interact. energy: 0.283 local terms energy: -85.614159 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.312 (S_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: 143 Temperature: 1.200000 Total energy: -176.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.237133 (E_RNA) where: Base-Base interactions energy: -94.090 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.439 local terms energy: -81.708503 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -167.055885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.055885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.141321 (E_RNA) where: Base-Base interactions energy: -90.840 where: short stacking energy: -51.757 Base-Backbone interact. energy: -0.125 local terms energy: -76.176499 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.085 (S_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: 143 Temperature: 1.300000 Total energy: -160.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.704698 (E_RNA) where: Base-Base interactions energy: -85.870 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.420 local terms energy: -74.413965 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -158.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.760752 (E_RNA) where: Base-Base interactions energy: -95.978 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.135 local terms energy: -62.647471 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -313.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.574154 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -78.988 Base-Backbone interact. energy: 0.152 local terms energy: -90.828871 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -291.950231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950231 (E_RNA) where: Base-Base interactions energy: -190.828 where: short stacking energy: -86.517 Base-Backbone interact. energy: -1.482 local terms energy: -99.640554 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -25.240 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: 144 Temperature: 1.000000 Total energy: -286.587443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.587443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.587443 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.223 local terms energy: -83.207569 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -294.401205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.401205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.401205 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.422 local terms energy: -99.669872 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.830 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -225.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.332127 (E_RNA) where: Base-Base interactions energy: -147.651 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.066 local terms energy: -77.615059 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.039 (S_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: 144 Temperature: 1.150000 Total energy: -266.304067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.304067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.486068 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.337 local terms energy: -95.265611 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.182 (S_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: 144 Temperature: 1.200000 Total energy: -188.899764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.899764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.955759 (E_RNA) where: Base-Base interactions energy: -103.161 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.188 local terms energy: -85.607327 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -165.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.030813 (E_RNA) where: Base-Base interactions energy: -81.611 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.122 local terms energy: -83.297940 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.024 (S_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: 144 Temperature: 1.300000 Total energy: -205.890640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.890640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.164414 (E_RNA) where: Base-Base interactions energy: -137.005 where: short stacking energy: -43.329 Base-Backbone interact. energy: 0.331 local terms energy: -69.491292 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -145.579694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.579694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.907574 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.067 local terms energy: -64.838201 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -325.918785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.918785 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.603 local terms energy: -97.348925 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -21.500 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -291.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.816247 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.247 local terms energy: -98.593429 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -289.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045890 (E_RNA) where: Base-Base interactions energy: -190.134 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.206 local terms energy: -99.705559 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.365 (S_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: 145 Temperature: 1.050000 Total energy: -287.027362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.027362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.270490 (E_RNA) where: Base-Base interactions energy: -188.572 where: short stacking energy: -85.674 Base-Backbone interact. energy: 0.978 local terms energy: -99.676840 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -217.225238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.274802 (E_RNA) where: Base-Base interactions energy: -141.124 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.816 local terms energy: -75.334460 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.050 (S_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: 145 Temperature: 1.150000 Total energy: -263.103735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.103735 (E_RNA) where: Base-Base interactions energy: -180.472 where: short stacking energy: -66.378 Base-Backbone interact. energy: 0.176 local terms energy: -82.807560 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -173.944887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944887 (E_RNA) where: Base-Base interactions energy: -90.962 where: short stacking energy: -51.272 Base-Backbone interact. energy: 0.108 local terms energy: -83.091133 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -10.506 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: 145 Temperature: 1.250000 Total energy: -213.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.767781 (E_RNA) where: Base-Base interactions energy: -152.519 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.246 local terms energy: -61.002602 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: 1.833 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.015 (S_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: 145 Temperature: 1.300000 Total energy: -153.361024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.361024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379167 (E_RNA) where: Base-Base interactions energy: -76.693 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.127 local terms energy: -76.559303 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -156.461755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.461755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.519287 (E_RNA) where: Base-Base interactions energy: -88.585 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.727 local terms energy: -67.207138 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -326.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.512189 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -87.211 Base-Backbone interact. energy: -2.233 local terms energy: -98.385998 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.131 (S_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: 146 Temperature: 0.950000 Total energy: -294.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.467781 (E_RNA) where: Base-Base interactions energy: -196.748 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.584 local terms energy: -97.135748 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -287.771573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.771573 (E_RNA) where: Base-Base interactions energy: -194.200 where: short stacking energy: -86.144 Base-Backbone interact. energy: -1.286 local terms energy: -92.285764 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -25.362 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -282.516570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.528417 (E_RNA) where: Base-Base interactions energy: -182.045 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.622 local terms energy: -99.861278 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -283.940787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.940787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.984323 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -75.297 Base-Backbone interact. energy: -1.177 local terms energy: -91.731004 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.044 (S_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: 146 Temperature: 1.150000 Total energy: -201.939462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.939462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112541 (E_RNA) where: Base-Base interactions energy: -126.115 where: short stacking energy: -57.164 Base-Backbone interact. energy: -1.277 local terms energy: -74.720769 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -223.026896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.026896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.134851 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.344 local terms energy: -62.335077 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.108 (S_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: 146 Temperature: 1.250000 Total energy: -176.771416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.771416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.789838 (E_RNA) where: Base-Base interactions energy: -115.216 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.070 local terms energy: -61.503856 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -161.468898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.822959 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.894 local terms energy: -77.694076 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -152.363462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.711213 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -42.840 Base-Backbone interact. energy: -0.063 local terms energy: -71.985298 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -329.052167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.052167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052167 (E_RNA) where: Base-Base interactions energy: -233.318 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.533 local terms energy: -95.200968 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -297.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.238461 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -93.237 Base-Backbone interact. energy: -0.230 local terms energy: -106.647079 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -26.584 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: 147 Temperature: 1.000000 Total energy: -289.325861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556133 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -86.367 Base-Backbone interact. energy: 0.898 local terms energy: -101.346139 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -285.217129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542470 (E_RNA) where: Base-Base interactions energy: -187.053 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.337 local terms energy: -98.152220 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -282.117393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.117393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.190336 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.240 local terms energy: -93.578459 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -233.388963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.412538 (E_RNA) where: Base-Base interactions energy: -157.903 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.931 local terms energy: -74.578247 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.024 (S_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: 147 Temperature: 1.200000 Total energy: -180.943599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.040842 (E_RNA) where: Base-Base interactions energy: -100.605 where: short stacking energy: -63.070 Base-Backbone interact. energy: -0.038 local terms energy: -80.397766 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -169.613441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.613441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622338 (E_RNA) where: Base-Base interactions energy: -94.184 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.071 local terms energy: -75.367259 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -190.466483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.525958 (E_RNA) where: Base-Base interactions energy: -107.421 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.143 local terms energy: -82.961678 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -153.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438575 (E_RNA) where: Base-Base interactions energy: -88.402 where: short stacking energy: -50.779 Base-Backbone interact. energy: 0.162 local terms energy: -65.198426 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -325.580759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.580759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.580759 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -73.090 Base-Backbone interact. energy: -1.530 local terms energy: -93.464027 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -305.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.644829 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -88.157 Base-Backbone interact. energy: 0.590 local terms energy: -105.472467 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -26.118 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: 148 Temperature: 1.000000 Total energy: -291.151250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.151250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.156526 (E_RNA) where: Base-Base interactions energy: -194.001 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.778 local terms energy: -96.377169 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -278.540513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.540513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626706 (E_RNA) where: Base-Base interactions energy: -177.006 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.182 local terms energy: -101.438632 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -277.657332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.657332 (E_RNA) where: Base-Base interactions energy: -185.171 where: short stacking energy: -74.213 Base-Backbone interact. energy: -0.417 local terms energy: -92.068655 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.868 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -233.858677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.858677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.868729 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -54.685 Base-Backbone interact. energy: 0.032 local terms energy: -76.253524 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.010 (S_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: -184.640518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.644458 (E_RNA) where: Base-Base interactions energy: -110.793 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.198 local terms energy: -73.652962 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -177.419289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.419289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.439890 (E_RNA) where: Base-Base interactions energy: -93.645 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.047 local terms energy: -83.748752 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -178.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.732839 (E_RNA) where: Base-Base interactions energy: -89.363 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.103 local terms energy: -89.267512 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.272 (S_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: 148 Temperature: 1.350000 Total energy: -153.296456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.296456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.453591 (E_RNA) where: Base-Base interactions energy: -79.697 where: short stacking energy: -40.086 Base-Backbone interact. energy: 1.305 local terms energy: -75.061241 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -337.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.229572 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -79.338 Base-Backbone interact. energy: 0.916 local terms energy: -94.797468 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -19.952 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -298.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835070 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -87.418 Base-Backbone interact. energy: 1.661 local terms energy: -96.965256 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -284.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.167342 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -85.650 Base-Backbone interact. energy: 0.264 local terms energy: -95.009649 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -285.666078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.666078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666078 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.180 local terms energy: -97.057778 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -23.751 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -268.987840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.987840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.089724 (E_RNA) where: Base-Base interactions energy: -180.797 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.686 local terms energy: -87.606299 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.102 (S_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: 149 Temperature: 1.150000 Total energy: -247.223697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.223697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.230029 (E_RNA) where: Base-Base interactions energy: -164.248 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.796 local terms energy: -82.186292 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.006 (S_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: 149 Temperature: 1.200000 Total energy: -170.466197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.466197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.537550 (E_RNA) where: Base-Base interactions energy: -88.282 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.508 local terms energy: -81.747125 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -154.973341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.973341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272742 (E_RNA) where: Base-Base interactions energy: -91.246 where: short stacking energy: -50.303 Base-Backbone interact. energy: -0.542 local terms energy: -63.484368 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -151.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.934521 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -39.663 Base-Backbone interact. energy: 0.046 local terms energy: -68.799500 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.079 (S_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: 149 Temperature: 1.350000 Total energy: -163.192885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.192885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.211971 (E_RNA) where: Base-Base interactions energy: -97.106 where: short stacking energy: -46.876 Base-Backbone interact. energy: -0.024 local terms energy: -66.081804 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -328.677498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.682680 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -79.942 Base-Backbone interact. energy: -1.488 local terms energy: -97.809029 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.005 (S_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: 150 Temperature: 0.950000 Total energy: -303.686284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.686284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.921848 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.470 local terms energy: -99.596781 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. 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: -288.887506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.887506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.887506 (E_RNA) where: Base-Base interactions energy: -184.298 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.266 local terms energy: -104.323740 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -279.280845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280845 (E_RNA) where: Base-Base interactions energy: -186.859 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.294 local terms energy: -92.128002 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -26.404 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -274.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.531895 (E_RNA) where: Base-Base interactions energy: -183.735 where: short stacking energy: -77.008 Base-Backbone interact. energy: -1.222 local terms energy: -89.574506 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -21.725 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -225.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.303214 (E_RNA) where: Base-Base interactions energy: -149.071 where: short stacking energy: -52.662 Base-Backbone interact. energy: -1.108 local terms energy: -75.124684 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -184.237642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.237642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.423116 (E_RNA) where: Base-Base interactions energy: -98.078 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.097 local terms energy: -86.248116 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.185 (S_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: 150 Temperature: 1.250000 Total energy: -166.315717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.315717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.315717 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -45.664 Base-Backbone interact. energy: -0.035 local terms energy: -77.530288 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -9.622 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: 150 Temperature: 1.300000 Total energy: -151.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.610353 (E_RNA) where: Base-Base interactions energy: -78.940 where: short stacking energy: -39.762 Base-Backbone interact. energy: -0.236 local terms energy: -72.434260 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.053 (S_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: -145.048471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.048471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.144885 (E_RNA) where: Base-Base interactions energy: -71.144 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.454 local terms energy: -73.546763 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -331.276599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.276599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.324647 (E_RNA) where: Base-Base interactions energy: -239.204 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.455 local terms energy: -91.665441 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. 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: -301.996066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.996066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.093829 (E_RNA) where: Base-Base interactions energy: -192.937 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.201 local terms energy: -108.955098 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.098 (S_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: 151 Temperature: 1.000000 Total energy: -297.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092304 (E_RNA) where: Base-Base interactions energy: -197.722 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.462 local terms energy: -98.908910 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -25.848 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -281.639800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.639800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.666816 (E_RNA) where: Base-Base interactions energy: -193.215 where: short stacking energy: -73.816 Base-Backbone interact. energy: 0.191 local terms energy: -88.642948 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.027 (S_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: 151 Temperature: 1.100000 Total energy: -275.964280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.964280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.987641 (E_RNA) where: Base-Base interactions energy: -176.515 where: short stacking energy: -80.743 Base-Backbone interact. energy: 0.777 local terms energy: -100.249284 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -240.409127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.409127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.529671 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.845 local terms energy: -82.631863 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -199.005581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.005581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.279522 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -56.422 Base-Backbone interact. energy: 0.132 local terms energy: -79.260874 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.274 (S_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: 151 Temperature: 1.250000 Total energy: -158.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.557334 (E_RNA) where: Base-Base interactions energy: -92.347 where: short stacking energy: -46.914 Base-Backbone interact. energy: 3.500 local terms energy: -69.710658 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -171.583151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.583151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.658631 (E_RNA) where: Base-Base interactions energy: -95.125 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.393 local terms energy: -76.141131 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.075 (S_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: -147.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.794463 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -40.815 Base-Backbone interact. energy: -0.055 local terms energy: -77.223434 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -330.003029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.015411 (E_RNA) where: Base-Base interactions energy: -239.444 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.598 local terms energy: -89.973347 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -301.767529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.065514 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.818 local terms energy: -98.055721 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -290.294029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.294029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.332844 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -73.911 Base-Backbone interact. energy: -0.585 local terms energy: -83.879490 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -277.124371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.124371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.124371 (E_RNA) where: Base-Base interactions energy: -186.206 where: short stacking energy: -68.782 Base-Backbone interact. energy: -1.057 local terms energy: -89.861601 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.574 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: 152 Temperature: 1.100000 Total energy: -269.002612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.002612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.284910 (E_RNA) where: Base-Base interactions energy: -173.693 where: short stacking energy: -73.626 Base-Backbone interact. energy: -1.819 local terms energy: -93.773015 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.282 (S_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: 152 Temperature: 1.150000 Total energy: -203.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.946605 (E_RNA) where: Base-Base interactions energy: -118.793 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.388 local terms energy: -84.764996 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.159 (S_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: -170.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.631294 (E_RNA) where: Base-Base interactions energy: -100.349 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.150 local terms energy: -70.131797 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -163.724644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.724644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.878920 (E_RNA) where: Base-Base interactions energy: -86.293 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.327 local terms energy: -77.258264 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -168.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.537278 (E_RNA) where: Base-Base interactions energy: -96.311 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.039 local terms energy: -72.187676 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.071 (S_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: -144.795254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.795254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.041231 (E_RNA) where: Base-Base interactions energy: -77.455 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.225 local terms energy: -67.361615 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -329.614703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.614703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.614703 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.875 local terms energy: -97.529597 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -308.942103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.942103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.942103 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.616 local terms energy: -96.609846 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -21.790 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -287.759492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.759492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.154055 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.612 local terms energy: -91.488441 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.395 (S_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: 153 Temperature: 1.050000 Total energy: -276.044159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.044159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189401 (E_RNA) where: Base-Base interactions energy: -175.895 where: short stacking energy: -86.324 Base-Backbone interact. energy: -0.078 local terms energy: -100.216686 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.145 (S_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: 153 Temperature: 1.100000 Total energy: -278.480785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.480785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.041475 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.649 local terms energy: -81.682618 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.561 (S_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: 153 Temperature: 1.150000 Total energy: -198.002101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.019261 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.008 local terms energy: -79.607295 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.017 (S_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: 153 Temperature: 1.200000 Total energy: -178.394840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.394840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.394840 (E_RNA) where: Base-Base interactions energy: -98.135 where: short stacking energy: -60.303 Base-Backbone interact. energy: 3.489 local terms energy: -83.748828 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -14.075 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -166.468369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.468369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.778818 (E_RNA) where: Base-Base interactions energy: -96.438 where: short stacking energy: -47.061 Base-Backbone interact. energy: 0.926 local terms energy: -71.266867 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -165.012873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.012873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.076579 (E_RNA) where: Base-Base interactions energy: -83.116 where: short stacking energy: -49.295 Base-Backbone interact. energy: -0.216 local terms energy: -81.744597 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.064 (S_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: -145.510688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.510688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.510688 (E_RNA) where: Base-Base interactions energy: -87.206 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.175 local terms energy: -58.129860 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -4.616 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -305.902538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903585 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -77.778 Base-Backbone interact. energy: -0.540 local terms energy: -90.107412 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.001 (S_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: 154 Temperature: 0.950000 Total energy: -328.101901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.101901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133848 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.568 local terms energy: -102.063692 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -280.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.769868 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -80.857 Base-Backbone interact. energy: -1.016 local terms energy: -93.077544 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -292.854574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.854574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.854574 (E_RNA) where: Base-Base interactions energy: -194.574 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.336 local terms energy: -97.944783 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -21.958 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -286.346650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.346650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.513204 (E_RNA) where: Base-Base interactions energy: -190.444 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.296 local terms energy: -95.773568 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.167 (S_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: 154 Temperature: 1.150000 Total energy: -205.808083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889947 (E_RNA) where: Base-Base interactions energy: -133.718 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.153 local terms energy: -72.018950 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.082 (S_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: -169.994635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.994635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.019178 (E_RNA) where: Base-Base interactions energy: -101.174 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.252 local terms energy: -68.593459 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.025 (S_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: 154 Temperature: 1.250000 Total energy: -170.965121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.965121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989528 (E_RNA) where: Base-Base interactions energy: -96.958 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.021 local terms energy: -74.009985 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -162.827422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.841875 (E_RNA) where: Base-Base interactions energy: -88.102 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.020 local terms energy: -74.719448 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -148.507718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.507718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.020853 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.418 local terms energy: -61.496298 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.513 (S_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: 155 Temperature: 0.900000 Total energy: -317.929226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.957239 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.373 local terms energy: -101.960821 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.028 (S_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: 155 Temperature: 0.950000 Total energy: -323.420225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.420225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.572763 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.446 local terms energy: -92.686966 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -281.567771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.567771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.572864 (E_RNA) where: Base-Base interactions energy: -193.456 where: short stacking energy: -76.162 Base-Backbone interact. energy: 0.508 local terms energy: -88.624755 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -309.047125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.299812 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.778 local terms energy: -100.291924 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.253 (S_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: 155 Temperature: 1.100000 Total energy: -278.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.123686 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -90.232 Base-Backbone interact. energy: -0.196 local terms energy: -90.951907 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.326 (S_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: 155 Temperature: 1.150000 Total energy: -219.038656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.162833 (E_RNA) where: Base-Base interactions energy: -138.341 where: short stacking energy: -49.250 Base-Backbone interact. energy: -0.272 local terms energy: -80.549481 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.124 (S_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: -170.628545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.628545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.638519 (E_RNA) where: Base-Base interactions energy: -88.365 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.257 local terms energy: -82.016046 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -161.498468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.498468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.526748 (E_RNA) where: Base-Base interactions energy: -96.351 where: short stacking energy: -54.767 Base-Backbone interact. energy: 0.065 local terms energy: -65.241464 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -3.189 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.028 (S_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: 155 Temperature: 1.300000 Total energy: -154.804250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.804250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.816845 (E_RNA) where: Base-Base interactions energy: -91.339 where: short stacking energy: -41.838 Base-Backbone interact. energy: 0.203 local terms energy: -63.680857 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -147.400716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.400716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.455330 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -45.131 Base-Backbone interact. energy: 0.638 local terms energy: -60.401567 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -339.807582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808801 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.403 local terms energy: -97.149595 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.001 (S_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: 156 Temperature: 0.950000 Total energy: -304.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.431650 (E_RNA) where: Base-Base interactions energy: -205.844 where: short stacking energy: -84.133 Base-Backbone interact. energy: 0.536 local terms energy: -99.123800 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -22.906 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -303.576368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.130824 (E_RNA) where: Base-Base interactions energy: -208.829 where: short stacking energy: -91.864 Base-Backbone interact. energy: 1.178 local terms energy: -96.479811 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.554 (S_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: 156 Temperature: 1.050000 Total energy: -294.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.286776 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -78.823 Base-Backbone interact. energy: -0.645 local terms energy: -97.818040 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -26.986 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -282.473137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.513158 (E_RNA) where: Base-Base interactions energy: -187.781 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.080 local terms energy: -94.652770 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.040 (S_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: 156 Temperature: 1.150000 Total energy: -230.958227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.958227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043659 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -71.491 Base-Backbone interact. energy: 0.304 local terms energy: -86.350541 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.085 (S_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: 156 Temperature: 1.200000 Total energy: -171.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.028706 (E_RNA) where: Base-Base interactions energy: -86.262 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.214 local terms energy: -84.552297 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.009 (S_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: 156 Temperature: 1.250000 Total energy: -170.479843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.479843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.752568 (E_RNA) where: Base-Base interactions energy: -112.746 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.135 local terms energy: -57.871624 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.273 (S_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: 156 Temperature: 1.300000 Total energy: -149.560375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.560375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.628702 (E_RNA) where: Base-Base interactions energy: -87.721 where: short stacking energy: -43.681 Base-Backbone interact. energy: -0.202 local terms energy: -61.705220 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -153.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.110341 (E_RNA) where: Base-Base interactions energy: -88.146 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.061 local terms energy: -64.902811 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -1.949 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -327.664519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.664519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665084 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -86.382 Base-Backbone interact. energy: 0.901 local terms energy: -93.048534 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -310.547081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.547081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.563519 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.334 local terms energy: -102.268408 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.016 (S_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: 157 Temperature: 1.000000 Total energy: -297.939670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015813 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.480 local terms energy: -97.337017 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -293.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.235682 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.245 local terms energy: -87.621210 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -281.473401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.473401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495701 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -82.964 Base-Backbone interact. energy: -1.575 local terms energy: -98.526223 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.022 (S_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: 157 Temperature: 1.150000 Total energy: -222.788247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.788247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.788247 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -73.197 Base-Backbone interact. energy: 0.280 local terms energy: -85.619709 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.068 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -170.943598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.943598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.946306 (E_RNA) where: Base-Base interactions energy: -94.785 where: short stacking energy: -49.624 Base-Backbone interact. energy: 0.967 local terms energy: -77.127847 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.003 (S_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: 157 Temperature: 1.250000 Total energy: -164.744978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.744978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.012287 (E_RNA) where: Base-Base interactions energy: -84.598 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.227 local terms energy: -80.186460 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.267 (S_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: 157 Temperature: 1.300000 Total energy: -171.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.458101 (E_RNA) where: Base-Base interactions energy: -97.662 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.457 local terms energy: -74.339038 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -140.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.383033 (E_RNA) where: Base-Base interactions energy: -74.869 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.186 local terms energy: -65.327538 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. 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: -312.544764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.544764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.938489 (E_RNA) where: Base-Base interactions energy: -214.433 where: short stacking energy: -83.386 Base-Backbone interact. energy: 0.824 local terms energy: -99.328999 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -310.443204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.443204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.449263 (E_RNA) where: Base-Base interactions energy: -217.718 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.354 local terms energy: -92.376607 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -289.105760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.105760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.117381 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -88.892 Base-Backbone interact. energy: -2.941 local terms energy: -95.576746 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.012 (S_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: 158 Temperature: 1.050000 Total energy: -288.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.804165 (E_RNA) where: Base-Base interactions energy: -204.889 where: short stacking energy: -75.123 Base-Backbone interact. energy: -1.039 local terms energy: -82.875761 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -17.231 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -278.468684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.097693 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -82.826 Base-Backbone interact. energy: 0.669 local terms energy: -92.422175 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -220.159342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.159342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.194737 (E_RNA) where: Base-Base interactions energy: -127.654 where: short stacking energy: -63.004 Base-Backbone interact. energy: 0.206 local terms energy: -92.746457 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -181.439135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.439135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.544648 (E_RNA) where: Base-Base interactions energy: -94.712 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.427 local terms energy: -86.405143 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -164.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.119215 (E_RNA) where: Base-Base interactions energy: -86.333 where: short stacking energy: -39.115 Base-Backbone interact. energy: -1.410 local terms energy: -76.376182 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.036 (S_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: 158 Temperature: 1.300000 Total energy: -155.824870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.824870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.921767 (E_RNA) where: Base-Base interactions energy: -89.981 where: short stacking energy: -44.284 Base-Backbone interact. energy: 0.411 local terms energy: -66.352177 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -157.036804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.036804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.242759 (E_RNA) where: Base-Base interactions energy: -82.671 where: short stacking energy: -41.968 Base-Backbone interact. energy: 1.256 local terms energy: -75.827868 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. 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: -315.754697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.754697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.780840 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -86.251 Base-Backbone interact. energy: 1.926 local terms energy: -103.889083 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -317.706349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789079 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.776 local terms energy: -95.897712 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -291.665956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.665956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.698579 (E_RNA) where: Base-Base interactions energy: -193.368 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.803 local terms energy: -97.527380 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.033 (S_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: -279.495910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.495910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.518993 (E_RNA) where: Base-Base interactions energy: -182.028 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.372 local terms energy: -97.119405 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.023 (S_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: 159 Temperature: 1.100000 Total energy: -275.833101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.833101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904089 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.037 local terms energy: -87.450164 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.071 (S_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: 159 Temperature: 1.150000 Total energy: -190.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373576 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -64.788 Base-Backbone interact. energy: 0.246 local terms energy: -87.080556 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.391 (S_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: 159 Temperature: 1.200000 Total energy: -179.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.826458 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.336 local terms energy: -77.841916 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -180.122069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.122069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.127190 (E_RNA) where: Base-Base interactions energy: -100.024 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.092 local terms energy: -80.011335 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.005 (S_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: 159 Temperature: 1.300000 Total energy: -161.645250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.645250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.981258 (E_RNA) where: Base-Base interactions energy: -83.853 where: short stacking energy: -38.834 Base-Backbone interact. energy: 0.479 local terms energy: -78.607436 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -144.089289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.089289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.590189 (E_RNA) where: Base-Base interactions energy: -79.937 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.312 local terms energy: -64.340639 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -320.344067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.344067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.344067 (E_RNA) where: Base-Base interactions energy: -220.341 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.898 local terms energy: -99.104968 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -312.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.273870 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.347 local terms energy: -90.655385 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. 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: -295.645582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.645582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.719112 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -86.551 Base-Backbone interact. energy: 0.928 local terms energy: -103.504457 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.074 (S_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: 160 Temperature: 1.050000 Total energy: -278.395513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.395513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473162 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -68.609 Base-Backbone interact. energy: 0.611 local terms energy: -96.231539 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.078 (S_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: 160 Temperature: 1.100000 Total energy: -279.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016084 (E_RNA) where: Base-Base interactions energy: -183.323 where: short stacking energy: -64.866 Base-Backbone interact. energy: -0.207 local terms energy: -96.485868 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.054 (S_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: 160 Temperature: 1.150000 Total energy: -173.780622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.780622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.045741 (E_RNA) where: Base-Base interactions energy: -95.168 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.028 local terms energy: -78.849024 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.265 (S_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: 160 Temperature: 1.200000 Total energy: -174.774578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.774578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835798 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.575 local terms energy: -73.249649 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -156.908866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.908866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.287282 (E_RNA) where: Base-Base interactions energy: -85.890 where: short stacking energy: -34.440 Base-Backbone interact. energy: -0.408 local terms energy: -70.988738 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.378 (S_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: 160 Temperature: 1.300000 Total energy: -160.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.203763 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.645 local terms energy: -74.817032 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -137.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.319236 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.396 local terms energy: -70.964958 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -319.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822430 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.898 local terms energy: -90.693046 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -298.135973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.135973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584742 (E_RNA) where: Base-Base interactions energy: -208.479 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.437 local terms energy: -89.668657 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. 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: -302.048043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.048043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.065137 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.696 local terms energy: -107.704668 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.017 (S_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: 161 Temperature: 1.050000 Total energy: -284.838309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.840249 (E_RNA) where: Base-Base interactions energy: -198.667 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.653 local terms energy: -85.520956 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.002 (S_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: 161 Temperature: 1.100000 Total energy: -267.782637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.782637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.893035 (E_RNA) where: Base-Base interactions energy: -169.020 where: short stacking energy: -74.221 Base-Backbone interact. energy: -1.599 local terms energy: -97.273610 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.110 (S_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: 161 Temperature: 1.150000 Total energy: -195.316157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.323430 (E_RNA) where: Base-Base interactions energy: -110.965 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.327 local terms energy: -84.032140 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.007 (S_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: 161 Temperature: 1.200000 Total energy: -169.790150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.790150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.793113 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.173 local terms energy: -69.663009 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.003 (S_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: 161 Temperature: 1.250000 Total energy: -179.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.417977 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -39.480 Base-Backbone interact. energy: -1.291 local terms energy: -68.215358 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.206 (S_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: 161 Temperature: 1.300000 Total energy: -160.009780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.009780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.043306 (E_RNA) where: Base-Base interactions energy: -89.906 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.467 local terms energy: -69.670852 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -157.941312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.304477 (E_RNA) where: Base-Base interactions energy: -83.495 where: short stacking energy: -47.097 Base-Backbone interact. energy: -0.108 local terms energy: -74.701227 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -323.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.125796 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -92.074 Base-Backbone interact. energy: 1.189 local terms energy: -107.742008 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -27.899 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -312.426840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.426840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.886099 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -84.205 Base-Backbone interact. energy: 0.305 local terms energy: -90.873373 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. 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: -302.482375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.482375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767974 (E_RNA) where: Base-Base interactions energy: -198.087 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.639 local terms energy: -104.042134 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.286 (S_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: 162 Temperature: 1.050000 Total energy: -290.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769602 (E_RNA) where: Base-Base interactions energy: -190.138 where: short stacking energy: -70.840 Base-Backbone interact. energy: 3.211 local terms energy: -103.842590 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.011 (S_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: 162 Temperature: 1.100000 Total energy: -277.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.268362 (E_RNA) where: Base-Base interactions energy: -181.893 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.879 local terms energy: -94.496752 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -17.634 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -187.586667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.586667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.611429 (E_RNA) where: Base-Base interactions energy: -108.778 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.144 local terms energy: -78.689677 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.025 (S_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: 162 Temperature: 1.200000 Total energy: -178.592716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.592716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.592716 (E_RNA) where: Base-Base interactions energy: -113.553 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.333 local terms energy: -64.706002 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -155.051290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.051290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.101255 (E_RNA) where: Base-Base interactions energy: -78.588 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.141 local terms energy: -76.372231 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.050 (S_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: 162 Temperature: 1.300000 Total energy: -181.490792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.490792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.513887 (E_RNA) where: Base-Base interactions energy: -101.035 where: short stacking energy: -51.383 Base-Backbone interact. energy: 0.444 local terms energy: -80.923294 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -154.841229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.841229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.841229 (E_RNA) where: Base-Base interactions energy: -88.598 where: short stacking energy: -41.683 Base-Backbone interact. energy: 1.436 local terms energy: -67.678819 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -2.248 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -317.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.780759 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.578 local terms energy: -103.778527 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.168 (S_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: 163 Temperature: 0.950000 Total energy: -319.654519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.654519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.654519 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.382 local terms energy: -97.787457 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -20.235 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: 163 Temperature: 1.000000 Total energy: -297.511936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.514862 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.364 local terms energy: -104.304800 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.003 (S_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: 163 Temperature: 1.050000 Total energy: -277.605176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.605176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.925199 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.262 local terms energy: -89.542151 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -280.740035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.075574 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -69.632 Base-Backbone interact. energy: -0.461 local terms energy: -95.634853 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. 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: -184.409584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.409584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.457426 (E_RNA) where: Base-Base interactions energy: -100.731 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.274 local terms energy: -83.452019 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -195.541788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.541788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567689 (E_RNA) where: Base-Base interactions energy: -117.803 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.448 local terms energy: -77.316028 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -177.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.417084 (E_RNA) where: Base-Base interactions energy: -95.543 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.453 local terms energy: -81.421810 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -169.082805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.082805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.135565 (E_RNA) where: Base-Base interactions energy: -87.450 where: short stacking energy: -42.492 Base-Backbone interact. energy: -0.114 local terms energy: -81.571509 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -161.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690430 (E_RNA) where: Base-Base interactions energy: -98.821 where: short stacking energy: -55.093 Base-Backbone interact. energy: -0.086 local terms energy: -64.784002 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -1.551 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -306.477964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.477964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.486363 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.643 local terms energy: -89.892292 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -311.156315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.156315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.176820 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -91.562 Base-Backbone interact. energy: 0.207 local terms energy: -92.534751 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -286.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.531313 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.229 local terms energy: -101.196742 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.303 (S_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: 164 Temperature: 1.050000 Total energy: -289.195464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.195464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.287192 (E_RNA) where: Base-Base interactions energy: -194.770 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.307 local terms energy: -94.210169 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -280.255340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.388115 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.297 local terms energy: -99.783420 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. 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: -197.510500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.510500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603629 (E_RNA) where: Base-Base interactions energy: -115.343 where: short stacking energy: -73.176 Base-Backbone interact. energy: 0.625 local terms energy: -82.886062 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.093 (S_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: 164 Temperature: 1.200000 Total energy: -179.380145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.380145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.398540 (E_RNA) where: Base-Base interactions energy: -95.558 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.279 local terms energy: -83.561895 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.018 (S_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: 164 Temperature: 1.250000 Total energy: -157.866347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.866347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.071132 (E_RNA) where: Base-Base interactions energy: -82.825 where: short stacking energy: -43.514 Base-Backbone interact. energy: 0.930 local terms energy: -76.175256 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.205 (S_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: 164 Temperature: 1.300000 Total energy: -152.847813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.847813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.129535 (E_RNA) where: Base-Base interactions energy: -86.736 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.340 local terms energy: -66.053701 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.282 (S_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: -150.102279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.102279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.160516 (E_RNA) where: Base-Base interactions energy: -78.206 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.301 local terms energy: -71.653242 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -334.672894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.672894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672894 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.068 local terms energy: -96.684689 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -23.352 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -303.943804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.038186 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.481 local terms energy: -98.531003 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -297.525597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.525597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.579256 (E_RNA) where: Base-Base interactions energy: -201.011 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.309 local terms energy: -96.258521 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.054 (S_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: 165 Temperature: 1.050000 Total energy: -292.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315304 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.780 local terms energy: -95.880763 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.014 (S_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: 165 Temperature: 1.100000 Total energy: -281.415664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.415664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.415664 (E_RNA) where: Base-Base interactions energy: -178.578 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.626 local terms energy: -102.212295 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -23.821 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -199.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490271 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -56.708 Base-Backbone interact. energy: -0.064 local terms energy: -92.844124 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.028 (S_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: 165 Temperature: 1.200000 Total energy: -167.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.646806 (E_RNA) where: Base-Base interactions energy: -97.259 where: short stacking energy: -42.483 Base-Backbone interact. energy: -0.185 local terms energy: -70.202801 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.067 (S_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: 165 Temperature: 1.250000 Total energy: -163.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.207126 (E_RNA) where: Base-Base interactions energy: -94.343 where: short stacking energy: -55.210 Base-Backbone interact. energy: 0.144 local terms energy: -69.008279 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.149 (S_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: 165 Temperature: 1.300000 Total energy: -163.596984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.596984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596984 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.277 local terms energy: -70.650390 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -8.880 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -161.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.945989 (E_RNA) where: Base-Base interactions energy: -89.185 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.402 local terms energy: -72.358558 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -9.960 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: 166 Temperature: 0.900000 Total energy: -318.147867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.163241 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.433 local terms energy: -93.724380 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -302.578443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.597164 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -93.939 Base-Backbone interact. energy: 0.289 local terms energy: -97.759314 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -293.986823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.986823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178584 (E_RNA) where: Base-Base interactions energy: -196.726 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.306 local terms energy: -97.146793 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.192 (S_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: 166 Temperature: 1.050000 Total energy: -289.890149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.890149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.897383 (E_RNA) where: Base-Base interactions energy: -186.571 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.131 local terms energy: -103.194797 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -274.615178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.615178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.049719 (E_RNA) where: Base-Base interactions energy: -179.415 where: short stacking energy: -73.514 Base-Backbone interact. energy: -1.423 local terms energy: -94.211719 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -248.786704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.786704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786704 (E_RNA) where: Base-Base interactions energy: -162.816 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.754 local terms energy: -85.217439 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -15.017 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -173.932410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.932410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.932410 (E_RNA) where: Base-Base interactions energy: -100.039 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.212 local terms energy: -73.681081 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -11.480 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -161.749053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.749053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.771299 (E_RNA) where: Base-Base interactions energy: -85.660 where: short stacking energy: -49.498 Base-Backbone interact. energy: 0.239 local terms energy: -76.350706 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. 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: -153.861766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.861766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891753 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.527 local terms energy: -69.754508 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -154.978232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.978232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.016039 (E_RNA) where: Base-Base interactions energy: -83.539 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.328 local terms energy: -71.148934 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -327.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444485 (E_RNA) where: Base-Base interactions energy: -229.392 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.274 local terms energy: -97.778350 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -300.229282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.229282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.273979 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -79.335 Base-Backbone interact. energy: -1.189 local terms energy: -96.836818 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -295.130856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.130856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.130856 (E_RNA) where: Base-Base interactions energy: -196.833 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.349 local terms energy: -97.948701 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -25.704 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: 167 Temperature: 1.050000 Total energy: -274.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.552195 (E_RNA) where: Base-Base interactions energy: -177.529 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.665 local terms energy: -96.357645 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -255.579898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.579898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.592835 (E_RNA) where: Base-Base interactions energy: -170.765 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.373 local terms energy: -84.454663 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -216.086636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.086636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.279012 (E_RNA) where: Base-Base interactions energy: -137.298 where: short stacking energy: -63.915 Base-Backbone interact. energy: -0.107 local terms energy: -78.874344 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.192 (S_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: -183.676514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.676514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819987 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.382 local terms energy: -84.525361 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -175.054594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.054594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.054594 (E_RNA) where: Base-Base interactions energy: -97.410 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.055 local terms energy: -77.589512 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -16.485 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -174.353799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.353799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.470515 (E_RNA) where: Base-Base interactions energy: -96.886 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.614 local terms energy: -76.969994 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -139.537191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.537191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647337 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.667 local terms energy: -61.588402 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -327.173740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173740 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.664 local terms energy: -98.971570 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.257 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -286.798130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.912287 (E_RNA) where: Base-Base interactions energy: -187.408 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.271 local terms energy: -99.233346 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.114 (S_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: 168 Temperature: 1.000000 Total energy: -296.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749829 (E_RNA) where: Base-Base interactions energy: -199.486 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.557 local terms energy: -96.706334 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -293.341745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.366582 (E_RNA) where: Base-Base interactions energy: -196.277 where: short stacking energy: -79.561 Base-Backbone interact. energy: -0.329 local terms energy: -96.760267 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.025 (S_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: 168 Temperature: 1.100000 Total energy: -255.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.677578 (E_RNA) where: Base-Base interactions energy: -161.867 where: short stacking energy: -77.437 Base-Backbone interact. energy: -1.046 local terms energy: -92.763980 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.056 (S_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: 168 Temperature: 1.150000 Total energy: -175.806098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.806098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.814191 (E_RNA) where: Base-Base interactions energy: -92.527 where: short stacking energy: -55.370 Base-Backbone interact. energy: 1.180 local terms energy: -84.467601 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.008 (S_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: 168 Temperature: 1.200000 Total energy: -178.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.807134 (E_RNA) where: Base-Base interactions energy: -104.771 where: short stacking energy: -52.134 Base-Backbone interact. energy: 0.590 local terms energy: -74.626798 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.277 (S_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: 168 Temperature: 1.250000 Total energy: -166.671660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.671660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.671660 (E_RNA) where: Base-Base interactions energy: -85.278 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.088 local terms energy: -81.305553 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -7.704 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -140.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.683174 (E_RNA) where: Base-Base interactions energy: -61.777 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.140 local terms energy: -78.766291 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.309 (S_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: 168 Temperature: 1.350000 Total energy: -149.909235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.909235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.059118 (E_RNA) where: Base-Base interactions energy: -76.653 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.241 local terms energy: -73.165141 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -326.805471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.805471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855495 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.877 local terms energy: -97.576864 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.050 (S_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: 169 Temperature: 0.950000 Total energy: -296.807914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807914 (E_RNA) where: Base-Base interactions energy: -209.782 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.608 local terms energy: -86.417913 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -289.330363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343755 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -85.184 Base-Backbone interact. energy: -1.681 local terms energy: -92.270604 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.013 (S_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: 169 Temperature: 1.050000 Total energy: -274.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.733732 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.200 local terms energy: -103.241541 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -274.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.799605 (E_RNA) where: Base-Base interactions energy: -187.584 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.790 local terms energy: -86.425826 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.071 (S_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: 169 Temperature: 1.150000 Total energy: -181.462949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.462949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.469217 (E_RNA) where: Base-Base interactions energy: -102.645 where: short stacking energy: -52.096 Base-Backbone interact. energy: 0.021 local terms energy: -78.845283 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.006 (S_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: 169 Temperature: 1.200000 Total energy: -209.711634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.711634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.924952 (E_RNA) where: Base-Base interactions energy: -127.831 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.412 local terms energy: -81.682215 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.213 (S_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: 169 Temperature: 1.250000 Total energy: -157.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.154547 (E_RNA) where: Base-Base interactions energy: -85.824 where: short stacking energy: -45.390 Base-Backbone interact. energy: -0.868 local terms energy: -70.463439 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.027 (S_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: 169 Temperature: 1.300000 Total energy: -151.131041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.131041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.223448 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.294 local terms energy: -70.288945 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.092 (S_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: 169 Temperature: 1.350000 Total energy: -148.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.035209 (E_RNA) where: Base-Base interactions energy: -87.875 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.012 local terms energy: -60.147735 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -3.320 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: 170 Temperature: 0.900000 Total energy: -320.283742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.283742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.283742 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -83.700 Base-Backbone interact. energy: 1.029 local terms energy: -94.956173 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -21.399 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -296.819075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.819075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.869013 (E_RNA) where: Base-Base interactions energy: -193.496 where: short stacking energy: -91.452 Base-Backbone interact. energy: -0.011 local terms energy: -103.362016 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -282.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.880559 (E_RNA) where: Base-Base interactions energy: -180.133 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.459 local terms energy: -102.288668 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -289.384617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.384617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.417210 (E_RNA) where: Base-Base interactions energy: -188.681 where: short stacking energy: -82.302 Base-Backbone interact. energy: -0.497 local terms energy: -100.238907 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.033 (S_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: 170 Temperature: 1.100000 Total energy: -274.736667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.736667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.737742 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.371 local terms energy: -85.061129 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.001 (S_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: 170 Temperature: 1.150000 Total energy: -182.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.471129 (E_RNA) where: Base-Base interactions energy: -100.779 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.109 local terms energy: -81.583576 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.197 (S_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: 170 Temperature: 1.200000 Total energy: -207.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548385 (E_RNA) where: Base-Base interactions energy: -122.754 where: short stacking energy: -49.795 Base-Backbone interact. energy: 3.051 local terms energy: -87.845697 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.169 (S_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: 170 Temperature: 1.250000 Total energy: -165.133125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.133125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.286711 (E_RNA) where: Base-Base interactions energy: -96.372 where: short stacking energy: -55.728 Base-Backbone interact. energy: -0.116 local terms energy: -68.798727 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -159.621994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.621994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.621994 (E_RNA) where: Base-Base interactions energy: -91.640 where: short stacking energy: -49.889 Base-Backbone interact. energy: 1.566 local terms energy: -69.548001 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -5.237 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -153.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.283739 (E_RNA) where: Base-Base interactions energy: -76.747 where: short stacking energy: -41.489 Base-Backbone interact. energy: 0.303 local terms energy: -76.839610 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -332.348128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.348128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348128 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -97.354 Base-Backbone interact. energy: 2.147 local terms energy: -97.778642 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -286.812641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.812641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.812641 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -83.057 Base-Backbone interact. energy: 0.499 local terms energy: -107.665215 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.786 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: 171 Temperature: 1.000000 Total energy: -289.249497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.249497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.361786 (E_RNA) where: Base-Base interactions energy: -194.903 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.436 local terms energy: -94.022604 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -289.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311076 (E_RNA) where: Base-Base interactions energy: -203.347 where: short stacking energy: -74.909 Base-Backbone interact. energy: -1.843 local terms energy: -84.120498 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -273.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.877363 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.712 local terms energy: -89.761142 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -25.666 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -211.378968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.378968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378968 (E_RNA) where: Base-Base interactions energy: -120.907 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.879 local terms energy: -89.593008 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.309 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -171.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.256479 (E_RNA) where: Base-Base interactions energy: -94.007 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.152 local terms energy: -77.097208 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -168.699303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.699303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.748250 (E_RNA) where: Base-Base interactions energy: -97.603 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.088 local terms energy: -71.057763 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.049 (S_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: 171 Temperature: 1.300000 Total energy: -158.403937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.403937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.403937 (E_RNA) where: Base-Base interactions energy: -98.455 where: short stacking energy: -38.420 Base-Backbone interact. energy: 0.504 local terms energy: -60.452653 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -2.158 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -142.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.640262 (E_RNA) where: Base-Base interactions energy: -86.427 where: short stacking energy: -38.095 Base-Backbone interact. energy: 0.706 local terms energy: -56.919036 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -6.840 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: 172 Temperature: 0.900000 Total energy: -315.469438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469438 (E_RNA) where: Base-Base interactions energy: -220.140 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.390 local terms energy: -94.939806 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -299.655810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.655810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.655810 (E_RNA) where: Base-Base interactions energy: -197.924 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.120 local terms energy: -101.611987 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -26.728 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -297.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968711 (E_RNA) where: Base-Base interactions energy: -205.367 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.007 local terms energy: -92.594503 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.948 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: 172 Temperature: 1.050000 Total energy: -291.846302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.846302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.846302 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -76.539 Base-Backbone interact. energy: 0.055 local terms energy: -94.515241 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -20.379 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -269.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.781465 (E_RNA) where: Base-Base interactions energy: -176.669 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.982 local terms energy: -92.130239 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.003 (S_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: 172 Temperature: 1.150000 Total energy: -173.655921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.655921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.785698 (E_RNA) where: Base-Base interactions energy: -96.592 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.282 local terms energy: -76.912037 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -168.204932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.204932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210172 (E_RNA) where: Base-Base interactions energy: -98.815 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.256 local terms energy: -69.138948 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -174.104305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.104305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.142015 (E_RNA) where: Base-Base interactions energy: -99.698 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.203 local terms energy: -74.241490 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.038 (S_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: 172 Temperature: 1.300000 Total energy: -156.246445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.252935 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.055 local terms energy: -64.250541 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -154.081861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.166342 (E_RNA) where: Base-Base interactions energy: -92.667 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.416 local terms energy: -61.083436 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -327.583484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.598516 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.465 local terms energy: -96.157768 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -298.220816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.220816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.247481 (E_RNA) where: Base-Base interactions energy: -190.786 where: short stacking energy: -92.312 Base-Backbone interact. energy: 0.456 local terms energy: -107.917471 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -275.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.691923 (E_RNA) where: Base-Base interactions energy: -179.663 where: short stacking energy: -71.382 Base-Backbone interact. energy: -1.537 local terms energy: -94.491265 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.049 (S_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: 173 Temperature: 1.050000 Total energy: -298.842423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842423 (E_RNA) where: Base-Base interactions energy: -204.912 where: short stacking energy: -79.194 Base-Backbone interact. energy: -0.495 local terms energy: -93.435270 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -24.076 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -255.927165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.927165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.968046 (E_RNA) where: Base-Base interactions energy: -170.809 where: short stacking energy: -68.608 Base-Backbone interact. energy: -1.054 local terms energy: -84.104473 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.041 (S_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: 173 Temperature: 1.150000 Total energy: -187.356831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.356831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.356831 (E_RNA) where: Base-Base interactions energy: -106.767 where: short stacking energy: -47.300 Base-Backbone interact. energy: 0.332 local terms energy: -80.921857 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -174.174999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.174999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.174999 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -49.191 Base-Backbone interact. energy: 0.805 local terms energy: -80.581091 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.300 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -164.207362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.207362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.279687 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -49.069 Base-Backbone interact. energy: 0.010 local terms energy: -71.671545 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.072 (S_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: 173 Temperature: 1.300000 Total energy: -153.487895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.487895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.490686 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.246 local terms energy: -66.422313 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -151.164329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.164329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.341202 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -34.883 Base-Backbone interact. energy: 1.150 local terms energy: -74.658475 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -327.190445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.190445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.434885 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.801 local terms energy: -106.243299 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -297.633821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.633821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.633821 (E_RNA) where: Base-Base interactions energy: -202.662 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.248 local terms energy: -94.724188 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -23.111 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: 174 Temperature: 1.000000 Total energy: -301.336132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.336132 (E_RNA) where: Base-Base interactions energy: -202.330 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.288 local terms energy: -98.717671 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -281.875830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.875830 (E_RNA) where: Base-Base interactions energy: -189.316 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.255 local terms energy: -92.305352 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -22.614 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -283.610439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.610439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.653656 (E_RNA) where: Base-Base interactions energy: -193.344 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.234 local terms energy: -90.075462 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.043 (S_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: -209.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.176266 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -52.166 Base-Backbone interact. energy: -0.109 local terms energy: -83.951204 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -171.787505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.950744 (E_RNA) where: Base-Base interactions energy: -91.629 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.251 local terms energy: -80.070548 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -161.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.626971 (E_RNA) where: Base-Base interactions energy: -89.883 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.172 local terms energy: -71.571260 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.006 (S_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: 174 Temperature: 1.300000 Total energy: -155.856182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.856182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.885394 (E_RNA) where: Base-Base interactions energy: -84.898 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.063 local terms energy: -70.924931 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.029 (S_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: 174 Temperature: 1.350000 Total energy: -155.437747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.437747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.674371 (E_RNA) where: Base-Base interactions energy: -94.472 where: short stacking energy: -47.013 Base-Backbone interact. energy: 1.544 local terms energy: -62.746392 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -320.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.143144 (E_RNA) where: Base-Base interactions energy: -221.742 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.758 local terms energy: -97.642628 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -25.512 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -314.318694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.318694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.318694 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.813 local terms energy: -97.263068 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -25.954 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: 175 Temperature: 1.000000 Total energy: -293.329797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.329797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.622352 (E_RNA) where: Base-Base interactions energy: -189.245 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.483 local terms energy: -103.894172 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -284.433235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.433235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.723014 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -90.760 Base-Backbone interact. energy: 1.978 local terms energy: -99.839479 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -280.282911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.282911 (E_RNA) where: Base-Base interactions energy: -185.992 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.259 local terms energy: -94.032785 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -19.804 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: 175 Temperature: 1.150000 Total energy: -235.149210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.149210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.233104 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.565 local terms energy: -78.976099 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.084 (S_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: -220.296469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.296469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.467658 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.035 local terms energy: -76.619039 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.171 (S_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: 175 Temperature: 1.250000 Total energy: -174.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.184381 (E_RNA) where: Base-Base interactions energy: -99.974 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.379 local terms energy: -73.831070 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -0.982 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -154.897004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.897004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.983901 (E_RNA) where: Base-Base interactions energy: -85.421 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.201 local terms energy: -69.361781 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.087 (S_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: 175 Temperature: 1.350000 Total energy: -151.103562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.103562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.103562 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.243 local terms energy: -65.616556 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -8.116 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -325.859073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922974 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.362 local terms energy: -107.347738 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -325.778473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.778473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.827735 (E_RNA) where: Base-Base interactions energy: -219.503 where: short stacking energy: -78.275 Base-Backbone interact. energy: 0.210 local terms energy: -106.535334 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. 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: -287.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.846256 (E_RNA) where: Base-Base interactions energy: -189.051 where: short stacking energy: -91.929 Base-Backbone interact. energy: -1.248 local terms energy: -97.547120 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -288.234403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.234403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618679 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -81.356 Base-Backbone interact. energy: -0.514 local terms energy: -103.126373 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.384 (S_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: 176 Temperature: 1.100000 Total energy: -278.749520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.749520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.110393 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -67.342 Base-Backbone interact. energy: -1.061 local terms energy: -96.596401 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -220.524102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.708339 (E_RNA) where: Base-Base interactions energy: -137.472 where: short stacking energy: -53.872 Base-Backbone interact. energy: -0.661 local terms energy: -82.575225 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.184 (S_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: -198.317544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.317544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.588110 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.678 local terms energy: -72.988868 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.271 (S_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: 176 Temperature: 1.250000 Total energy: -166.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.466858 (E_RNA) where: Base-Base interactions energy: -91.554 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.002 local terms energy: -75.910773 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.473 (S_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: 176 Temperature: 1.300000 Total energy: -155.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.157677 (E_RNA) where: Base-Base interactions energy: -84.742 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.753 local terms energy: -69.662942 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -2.460 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -140.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.039552 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -32.449 Base-Backbone interact. energy: 0.689 local terms energy: -67.237840 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.091 (S_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: 177 Temperature: 0.900000 Total energy: -333.698828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698828 (E_RNA) where: Base-Base interactions energy: -230.984 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.305 local terms energy: -102.409321 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -27.313 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -318.163017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538207 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.221 local terms energy: -104.177489 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -294.796908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.796908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.796908 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.218 local terms energy: -100.441168 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.083 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -274.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.032234 (E_RNA) where: Base-Base interactions energy: -177.220 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.373 local terms energy: -96.439437 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -265.331483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.331483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.475394 (E_RNA) where: Base-Base interactions energy: -176.140 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.268 local terms energy: -89.067681 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.144 (S_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: -202.990072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.990072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.105309 (E_RNA) where: Base-Base interactions energy: -122.976 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.480 local terms energy: -79.649795 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.115 (S_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: 177 Temperature: 1.200000 Total energy: -203.666243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.754500 (E_RNA) where: Base-Base interactions energy: -132.949 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.856 local terms energy: -69.949423 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.088 (S_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: 177 Temperature: 1.250000 Total energy: -165.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.387181 (E_RNA) where: Base-Base interactions energy: -92.003 where: short stacking energy: -51.861 Base-Backbone interact. energy: -0.198 local terms energy: -73.186664 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -6.282 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -149.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.144357 (E_RNA) where: Base-Base interactions energy: -73.313 where: short stacking energy: -39.458 Base-Backbone interact. energy: 0.266 local terms energy: -77.097340 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.319 (S_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: -159.812824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.812824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.871871 (E_RNA) where: Base-Base interactions energy: -94.089 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.402 local terms energy: -65.380998 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.059 (S_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: 178 Temperature: 0.900000 Total energy: -333.080614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.080614 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -96.435 Base-Backbone interact. energy: -1.195 local terms energy: -99.268106 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -27.705 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -321.151590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.151590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.348870 (E_RNA) where: Base-Base interactions energy: -215.674 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.383 local terms energy: -105.291986 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -280.640196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.640196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.640196 (E_RNA) where: Base-Base interactions energy: -182.056 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.407 local terms energy: -98.177001 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -18.865 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -289.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.841535 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.229 local terms energy: -100.813674 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -275.781969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.781969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.826973 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.679 local terms energy: -85.146997 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.045 (S_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: -217.565602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.565602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612719 (E_RNA) where: Base-Base interactions energy: -133.930 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.306 local terms energy: -83.376226 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.047 (S_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: 178 Temperature: 1.200000 Total energy: -170.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.758036 (E_RNA) where: Base-Base interactions energy: -97.895 where: short stacking energy: -57.092 Base-Backbone interact. energy: -0.515 local terms energy: -72.347587 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.041 (S_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: 178 Temperature: 1.250000 Total energy: -182.837080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.837080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948119 (E_RNA) where: Base-Base interactions energy: -106.369 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.030 local terms energy: -76.549730 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -166.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.631797 (E_RNA) where: Base-Base interactions energy: -86.139 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.214 local terms energy: -80.279036 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -158.938590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.938590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.175747 (E_RNA) where: Base-Base interactions energy: -94.496 where: short stacking energy: -48.311 Base-Backbone interact. energy: 0.033 local terms energy: -64.712883 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.237 (S_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: 179 Temperature: 0.900000 Total energy: -324.781611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781611 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.859 local terms energy: -102.656562 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -23.203 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -330.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016811 (E_RNA) where: Base-Base interactions energy: -226.179 where: short stacking energy: -92.149 Base-Backbone interact. energy: 2.738 local terms energy: -106.576074 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -27.151 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -279.537266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.537266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.656286 (E_RNA) where: Base-Base interactions energy: -189.511 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.906 local terms energy: -89.239533 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -289.747240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.878891 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.535 local terms energy: -93.036455 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -281.037698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.037698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.090899 (E_RNA) where: Base-Base interactions energy: -185.912 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.510 local terms energy: -94.669549 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.053 (S_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: -192.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.742401 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.169 local terms energy: -83.983560 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.040 (S_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: 179 Temperature: 1.200000 Total energy: -182.268129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.268129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712048 (E_RNA) where: Base-Base interactions energy: -92.701 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.212 local terms energy: -89.798136 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -182.760373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.760373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760373 (E_RNA) where: Base-Base interactions energy: -97.494 where: short stacking energy: -54.583 Base-Backbone interact. energy: -0.133 local terms energy: -85.133185 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -15.962 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -155.586823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.586823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.644299 (E_RNA) where: Base-Base interactions energy: -84.435 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.092 local terms energy: -71.116636 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -151.593878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.593878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636715 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.143 local terms energy: -68.067989 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.043 (S_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: 180 Temperature: 0.900000 Total energy: -324.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.685893 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.479 local terms energy: -105.835397 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -23.776 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -314.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.405127 (E_RNA) where: Base-Base interactions energy: -211.080 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.411 local terms energy: -102.914474 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -289.773796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.856150 (E_RNA) where: Base-Base interactions energy: -188.334 where: short stacking energy: -87.506 Base-Backbone interact. energy: -1.928 local terms energy: -99.594087 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.082 (S_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: -269.678036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.678036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.678036 (E_RNA) where: Base-Base interactions energy: -181.547 where: short stacking energy: -71.063 Base-Backbone interact. energy: 0.416 local terms energy: -88.546904 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -275.612257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.612257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612257 (E_RNA) where: Base-Base interactions energy: -186.444 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.586 local terms energy: -88.582735 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.123 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -188.962525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.962525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.996824 (E_RNA) where: Base-Base interactions energy: -108.189 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.225 local terms energy: -80.582585 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -171.150217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229085 (E_RNA) where: Base-Base interactions energy: -91.621 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.098 local terms energy: -79.510268 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.079 (S_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: 180 Temperature: 1.250000 Total energy: -167.164299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.164299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.205456 (E_RNA) where: Base-Base interactions energy: -90.411 where: short stacking energy: -43.284 Base-Backbone interact. energy: 0.166 local terms energy: -76.960626 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -0.958 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.041 (S_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: 180 Temperature: 1.300000 Total energy: -152.189662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.189662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.376689 (E_RNA) where: Base-Base interactions energy: -89.332 where: short stacking energy: -55.201 Base-Backbone interact. energy: -0.401 local terms energy: -62.643417 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.187 (S_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: 180 Temperature: 1.350000 Total energy: -142.834265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.834265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.856302 (E_RNA) where: Base-Base interactions energy: -75.787 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.990 local terms energy: -66.079221 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.022 (S_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: 181 Temperature: 0.900000 Total energy: -329.073344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.075962 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -93.627 Base-Backbone interact. energy: -1.072 local terms energy: -99.329141 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.003 (S_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: 181 Temperature: 0.950000 Total energy: -323.486215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.486215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507721 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.876 local terms energy: -100.819408 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -290.714434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186856 (E_RNA) where: Base-Base interactions energy: -200.519 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.448 local terms energy: -90.219154 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -284.558422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.558422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.718081 (E_RNA) where: Base-Base interactions energy: -194.537 where: short stacking energy: -74.997 Base-Backbone interact. energy: -2.823 local terms energy: -87.357954 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -287.702179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.702179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.702179 (E_RNA) where: Base-Base interactions energy: -199.536 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.046 local terms energy: -88.120430 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -20.995 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -197.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.210506 (E_RNA) where: Base-Base interactions energy: -116.654 where: short stacking energy: -53.416 Base-Backbone interact. energy: -0.027 local terms energy: -80.529822 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -176.326995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.784713 (E_RNA) where: Base-Base interactions energy: -107.585 where: short stacking energy: -69.424 Base-Backbone interact. energy: 0.862 local terms energy: -70.061640 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -155.051223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.051223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.412544 (E_RNA) where: Base-Base interactions energy: -79.426 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.277 local terms energy: -75.709582 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -163.868820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.868820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907948 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -47.742 Base-Backbone interact. energy: 0.538 local terms energy: -62.410850 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.039 (S_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: 181 Temperature: 1.350000 Total energy: -161.278272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.278272 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.236 local terms energy: -78.857577 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -11.734 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -332.091894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.091894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.091894 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.336 local terms energy: -102.715808 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -24.330 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -326.026720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.026720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026720 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.393 local terms energy: -98.577781 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -24.609 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: 182 Temperature: 1.000000 Total energy: -294.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.492749 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.293 local terms energy: -102.446283 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -23.791 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -281.114113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.114113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.159145 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.271 local terms energy: -98.056675 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -277.584535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.584535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702711 (E_RNA) where: Base-Base interactions energy: -179.488 where: short stacking energy: -69.052 Base-Backbone interact. energy: 0.043 local terms energy: -98.257466 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -188.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.622593 (E_RNA) where: Base-Base interactions energy: -122.444 where: short stacking energy: -58.719 Base-Backbone interact. energy: 0.197 local terms energy: -66.375608 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -177.160726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.160726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184899 (E_RNA) where: Base-Base interactions energy: -104.249 where: short stacking energy: -59.116 Base-Backbone interact. energy: 2.954 local terms energy: -75.890328 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -167.041030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.041030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.275827 (E_RNA) where: Base-Base interactions energy: -86.841 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.062 local terms energy: -80.372893 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -191.042930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.042930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.082901 (E_RNA) where: Base-Base interactions energy: -116.483 where: short stacking energy: -50.861 Base-Backbone interact. energy: -0.207 local terms energy: -74.392147 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.040 (S_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: 182 Temperature: 1.350000 Total energy: -156.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.417790 (E_RNA) where: Base-Base interactions energy: -86.108 where: short stacking energy: -46.946 Base-Backbone interact. energy: 0.074 local terms energy: -70.383394 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -322.858521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903565 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.498 local terms energy: -95.640903 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.045 (S_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: 183 Temperature: 0.950000 Total energy: -322.523659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.523659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548379 (E_RNA) where: Base-Base interactions energy: -224.294 where: short stacking energy: -81.982 Base-Backbone interact. energy: 0.194 local terms energy: -98.448265 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -288.019625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.019625 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.781 local terms energy: -94.584777 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -284.656426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.656426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.706438 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.312 local terms energy: -88.480525 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -267.084602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.084602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.532539 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.110 local terms energy: -103.767199 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.448 (S_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: 183 Temperature: 1.150000 Total energy: -172.923677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.984738 (E_RNA) where: Base-Base interactions energy: -85.327 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.098 local terms energy: -87.559613 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.061 (S_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: -168.760645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.760645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.845392 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -47.193 Base-Backbone interact. energy: -0.255 local terms energy: -77.440612 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.085 (S_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: 183 Temperature: 1.250000 Total energy: -164.411898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.411898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.556171 (E_RNA) where: Base-Base interactions energy: -103.655 where: short stacking energy: -43.112 Base-Backbone interact. energy: -1.330 local terms energy: -59.570740 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -165.839002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.839002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.916452 (E_RNA) where: Base-Base interactions energy: -87.722 where: short stacking energy: -51.541 Base-Backbone interact. energy: -0.237 local terms energy: -77.958273 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.077 (S_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: 183 Temperature: 1.350000 Total energy: -150.875211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.875211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875211 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -37.114 Base-Backbone interact. energy: 0.132 local terms energy: -72.332690 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -9.378 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: 184 Temperature: 0.900000 Total energy: -328.785097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.785097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.785097 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.740 local terms energy: -97.403390 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -23.016 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -330.981719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.981719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981719 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.431 local terms energy: -98.054379 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -21.667 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -296.297002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.336772 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.618 local terms energy: -103.311266 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.040 (S_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: 184 Temperature: 1.050000 Total energy: -287.789553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.789553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.949224 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -84.669 Base-Backbone interact. energy: 0.718 local terms energy: -95.723484 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -269.787571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.787571 (E_RNA) where: Base-Base interactions energy: -169.566 where: short stacking energy: -76.738 Base-Backbone interact. energy: -1.130 local terms energy: -99.091862 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.225 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -176.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.358110 (E_RNA) where: Base-Base interactions energy: -103.042 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.605 local terms energy: -72.711344 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.029 (S_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: 184 Temperature: 1.200000 Total energy: -211.375903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.697893 (E_RNA) where: Base-Base interactions energy: -137.199 where: short stacking energy: -74.011 Base-Backbone interact. energy: -0.374 local terms energy: -74.124401 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.322 (S_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: 184 Temperature: 1.250000 Total energy: -179.313313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.313313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.492410 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.082 local terms energy: -79.374515 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.179 (S_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: 184 Temperature: 1.300000 Total energy: -143.207617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.207617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.245123 (E_RNA) where: Base-Base interactions energy: -78.515 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.465 local terms energy: -64.264930 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -1.448 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -147.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.250710 (E_RNA) where: Base-Base interactions energy: -75.168 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.221 local terms energy: -71.861452 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -322.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453821 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.831 local terms energy: -89.428651 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -299.761750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.761750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.787908 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.409 local terms energy: -94.709916 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -305.147929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.147929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.164947 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.361 local terms energy: -93.580174 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -277.360867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.360867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.529224 (E_RNA) where: Base-Base interactions energy: -172.097 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.157 local terms energy: -105.275047 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.168 (S_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: 185 Temperature: 1.100000 Total energy: -270.960564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.131779 (E_RNA) where: Base-Base interactions energy: -184.130 where: short stacking energy: -79.269 Base-Backbone interact. energy: 0.497 local terms energy: -87.499030 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -184.272510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.272510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.402222 (E_RNA) where: Base-Base interactions energy: -99.015 where: short stacking energy: -61.102 Base-Backbone interact. energy: -0.170 local terms energy: -85.217653 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.130 (S_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: 185 Temperature: 1.200000 Total energy: -176.489518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.489518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534575 (E_RNA) where: Base-Base interactions energy: -92.811 where: short stacking energy: -52.692 Base-Backbone interact. energy: 0.736 local terms energy: -84.459525 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.045 (S_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: 185 Temperature: 1.250000 Total energy: -167.665953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.665953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.748069 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.040 local terms energy: -80.508949 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.082 (S_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: 185 Temperature: 1.300000 Total energy: -155.121182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.136227 (E_RNA) where: Base-Base interactions energy: -82.609 where: short stacking energy: -52.702 Base-Backbone interact. energy: 0.415 local terms energy: -72.941958 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -158.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.377064 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.075 local terms energy: -67.746857 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.011 (S_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: 186 Temperature: 0.900000 Total energy: -306.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350449 (E_RNA) where: Base-Base interactions energy: -203.167 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.083 local terms energy: -103.100386 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -22.131 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -314.852802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.852802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.884790 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -76.313 Base-Backbone interact. energy: 0.910 local terms energy: -98.234762 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -282.855528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.855528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.088046 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.211 local terms energy: -89.976340 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -309.892769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.892769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933538 (E_RNA) where: Base-Base interactions energy: -212.859 where: short stacking energy: -72.611 Base-Backbone interact. energy: 0.063 local terms energy: -97.137122 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.041 (S_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: 186 Temperature: 1.100000 Total energy: -280.009644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.009644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165767 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.653 local terms energy: -92.740770 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -192.504055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.504055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827244 (E_RNA) where: Base-Base interactions energy: -106.854 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.536 local terms energy: -85.437525 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.323 (S_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: -185.408706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.408706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.454886 (E_RNA) where: Base-Base interactions energy: -102.958 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.169 local terms energy: -82.327904 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.046 (S_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: 186 Temperature: 1.250000 Total energy: -176.422727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.422727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548132 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.320 local terms energy: -80.387905 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.125 (S_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: 186 Temperature: 1.300000 Total energy: -159.134589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.134589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.176397 (E_RNA) where: Base-Base interactions energy: -90.302 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.171 local terms energy: -68.703357 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -11.323 Dist. restrs. and SS energy: 0.042 (S_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: 186 Temperature: 1.350000 Total energy: -157.507033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.507033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.880992 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -55.682 Base-Backbone interact. energy: -0.197 local terms energy: -57.178577 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.374 (S_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: 187 Temperature: 0.900000 Total energy: -300.019889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.037138 (E_RNA) where: Base-Base interactions energy: -201.398 where: short stacking energy: -89.318 Base-Backbone interact. energy: 0.245 local terms energy: -98.884503 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -294.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210727 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.614 local terms energy: -94.609029 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -301.511217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.589492 (E_RNA) where: Base-Base interactions energy: -210.048 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.656 local terms energy: -90.885467 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.078 (S_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: 187 Temperature: 1.050000 Total energy: -283.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948164 (E_RNA) where: Base-Base interactions energy: -189.366 where: short stacking energy: -76.566 Base-Backbone interact. energy: -0.140 local terms energy: -94.441617 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.242 (S_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: 187 Temperature: 1.100000 Total energy: -301.626962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.626962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910496 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -85.354 Base-Backbone interact. energy: -1.179 local terms energy: -93.045216 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.284 (S_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: 187 Temperature: 1.150000 Total energy: -199.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.371752 (E_RNA) where: Base-Base interactions energy: -112.107 where: short stacking energy: -65.460 Base-Backbone interact. energy: -1.288 local terms energy: -85.977273 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -175.686812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.686812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.842404 (E_RNA) where: Base-Base interactions energy: -97.729 where: short stacking energy: -57.029 Base-Backbone interact. energy: 0.680 local terms energy: -78.793160 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -179.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.541734 (E_RNA) where: Base-Base interactions energy: -99.817 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.904 local terms energy: -78.819854 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -149.574322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.574322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.763342 (E_RNA) where: Base-Base interactions energy: -85.568 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.262 local terms energy: -63.933337 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.189 (S_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: 187 Temperature: 1.350000 Total energy: -160.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.492096 (E_RNA) where: Base-Base interactions energy: -94.938 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.795 local terms energy: -64.759647 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -310.120961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.120961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.284907 (E_RNA) where: Base-Base interactions energy: -205.301 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.989 local terms energy: -103.994746 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.164 (S_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: 188 Temperature: 0.950000 Total energy: -297.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779195 (E_RNA) where: Base-Base interactions energy: -194.410 where: short stacking energy: -87.230 Base-Backbone interact. energy: 0.653 local terms energy: -104.021764 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -305.163971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.163971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.163971 (E_RNA) where: Base-Base interactions energy: -220.804 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.072 local terms energy: -84.287459 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -17.970 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -297.037580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037580 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.274 local terms energy: -85.664487 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -282.371923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371923 (E_RNA) where: Base-Base interactions energy: -191.203 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.725 local terms energy: -90.443994 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -16.791 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -184.593747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.677051 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -60.443 Base-Backbone interact. energy: 1.476 local terms energy: -70.217507 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.083 (S_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: 188 Temperature: 1.200000 Total energy: -173.131073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.131073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.268337 (E_RNA) where: Base-Base interactions energy: -94.414 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.077 local terms energy: -78.777399 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.137 (S_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: 188 Temperature: 1.250000 Total energy: -160.931823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.931823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987654 (E_RNA) where: Base-Base interactions energy: -80.532 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.236 local terms energy: -80.220149 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -147.745016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.756214 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -38.796 Base-Backbone interact. energy: 0.964 local terms energy: -66.006145 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -150.591897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.708507 (E_RNA) where: Base-Base interactions energy: -83.450 where: short stacking energy: -31.202 Base-Backbone interact. energy: -0.867 local terms energy: -66.392019 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. 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: -311.115403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.115403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120790 (E_RNA) where: Base-Base interactions energy: -200.449 where: short stacking energy: -81.211 Base-Backbone interact. energy: -1.253 local terms energy: -109.418290 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -319.418323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.418323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499994 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -80.781 Base-Backbone interact. energy: -1.055 local terms energy: -93.300634 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -287.017009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.017009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.017009 (E_RNA) where: Base-Base interactions energy: -194.653 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.652 local terms energy: -91.711561 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -21.775 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: 189 Temperature: 1.050000 Total energy: -301.951589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977826 (E_RNA) where: Base-Base interactions energy: -207.039 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.316 local terms energy: -94.622342 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -277.390515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516820 (E_RNA) where: Base-Base interactions energy: -175.985 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.477 local terms energy: -101.055542 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.126 (S_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: 189 Temperature: 1.150000 Total energy: -189.994505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.994505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.017235 (E_RNA) where: Base-Base interactions energy: -106.281 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.578 local terms energy: -83.158484 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.023 (S_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: 189 Temperature: 1.200000 Total energy: -203.996931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.996931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089251 (E_RNA) where: Base-Base interactions energy: -122.394 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.085 local terms energy: -81.610353 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -179.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.805912 (E_RNA) where: Base-Base interactions energy: -101.698 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.106 local terms energy: -78.002464 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.570 (S_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: 189 Temperature: 1.300000 Total energy: -147.291477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.553932 (E_RNA) where: Base-Base interactions energy: -77.497 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.801 local terms energy: -69.255225 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -143.214934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.214934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.214934 (E_RNA) where: Base-Base interactions energy: -86.928 where: short stacking energy: -42.192 Base-Backbone interact. energy: -0.501 local terms energy: -55.785315 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -1.783 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: 190 Temperature: 0.900000 Total energy: -315.033762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.033762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.033762 (E_RNA) where: Base-Base interactions energy: -222.201 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.861 local terms energy: -91.971451 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -17.820 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -290.472840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.472840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978475 (E_RNA) where: Base-Base interactions energy: -193.850 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.953 local terms energy: -96.176314 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -285.662552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.662552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.662552 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -81.875 Base-Backbone interact. energy: -1.572 local terms energy: -96.052829 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -23.889 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: 190 Temperature: 1.050000 Total energy: -290.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.909707 (E_RNA) where: Base-Base interactions energy: -196.880 where: short stacking energy: -66.564 Base-Backbone interact. energy: 1.362 local terms energy: -95.391968 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -279.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.070025 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.907 local terms energy: -95.452189 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.047 (S_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: 190 Temperature: 1.150000 Total energy: -192.002579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.002579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.094535 (E_RNA) where: Base-Base interactions energy: -115.428 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.574 local terms energy: -76.092265 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -218.580390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.580390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.618677 (E_RNA) where: Base-Base interactions energy: -141.915 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.035 local terms energy: -76.668934 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -167.390283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.390283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.412477 (E_RNA) where: Base-Base interactions energy: -94.459 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.228 local terms energy: -72.725925 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -150.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725112 (E_RNA) where: Base-Base interactions energy: -73.182 where: short stacking energy: -36.572 Base-Backbone interact. energy: -1.173 local terms energy: -76.369481 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.067 (S_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: 190 Temperature: 1.350000 Total energy: -164.965106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.208909 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -50.733 Base-Backbone interact. energy: -1.278 local terms energy: -64.722675 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -311.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.021006 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.321 local terms energy: -96.923370 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -297.620477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.634982 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.120 local terms energy: -94.719031 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -288.252619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.252619 (E_RNA) where: Base-Base interactions energy: -189.681 where: short stacking energy: -80.612 Base-Backbone interact. energy: -0.658 local terms energy: -97.914196 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -18.006 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: 191 Temperature: 1.050000 Total energy: -298.692327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.692327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.790368 (E_RNA) where: Base-Base interactions energy: -211.706 where: short stacking energy: -70.571 Base-Backbone interact. energy: -1.019 local terms energy: -86.065225 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.098 (S_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: 191 Temperature: 1.100000 Total energy: -276.937905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.937905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197888 (E_RNA) where: Base-Base interactions energy: -181.003 where: short stacking energy: -76.716 Base-Backbone interact. energy: 0.032 local terms energy: -96.226738 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -190.634415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.634415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645949 (E_RNA) where: Base-Base interactions energy: -108.108 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.318 local terms energy: -82.220487 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.012 (S_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: 191 Temperature: 1.200000 Total energy: -163.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.949824 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -39.169 Base-Backbone interact. energy: 0.419 local terms energy: -71.101681 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -168.388127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.388127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391592 (E_RNA) where: Base-Base interactions energy: -98.805 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.461 local terms energy: -69.125972 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -167.297473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.297473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.408199 (E_RNA) where: Base-Base interactions energy: -88.815 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.298 local terms energy: -78.295110 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.111 (S_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: 191 Temperature: 1.350000 Total energy: -151.785054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.785054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.866810 (E_RNA) where: Base-Base interactions energy: -77.740 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.184 local terms energy: -73.943009 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -327.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661778 (E_RNA) where: Base-Base interactions energy: -228.851 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.711 local terms energy: -98.100222 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -292.744189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.744189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.755121 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.343 local terms energy: -107.216087 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.011 (S_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: 192 Temperature: 1.000000 Total energy: -313.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922127 (E_RNA) where: Base-Base interactions energy: -222.474 where: short stacking energy: -90.224 Base-Backbone interact. energy: 1.001 local terms energy: -92.449191 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -271.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.639351 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.094 local terms energy: -87.747721 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.242 (S_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: 192 Temperature: 1.100000 Total energy: -261.303671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.303671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.319653 (E_RNA) where: Base-Base interactions energy: -171.303 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.276 local terms energy: -89.741019 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -176.373904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.373904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.378094 (E_RNA) where: Base-Base interactions energy: -100.898 where: short stacking energy: -30.551 Base-Backbone interact. energy: -1.073 local terms energy: -74.407392 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.004 (S_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: 192 Temperature: 1.200000 Total energy: -177.360303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.843944 (E_RNA) where: Base-Base interactions energy: -100.369 where: short stacking energy: -56.754 Base-Backbone interact. energy: -0.774 local terms energy: -76.701288 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.484 (S_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: 192 Temperature: 1.250000 Total energy: -172.396194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.396194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.427681 (E_RNA) where: Base-Base interactions energy: -93.644 where: short stacking energy: -48.328 Base-Backbone interact. energy: -0.690 local terms energy: -78.093201 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.031 (S_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: 192 Temperature: 1.300000 Total energy: -155.483767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.483767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.483767 (E_RNA) where: Base-Base interactions energy: -90.727 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.876 local terms energy: -63.880590 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -7.413 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -145.349332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.349332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.712451 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -41.774 Base-Backbone interact. energy: -2.169 local terms energy: -69.088427 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -328.681718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.681718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686755 (E_RNA) where: Base-Base interactions energy: -235.333 where: short stacking energy: -87.789 Base-Backbone interact. energy: -1.303 local terms energy: -92.050864 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.005 (S_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: 193 Temperature: 0.950000 Total energy: -318.193975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.193975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196711 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.099 local terms energy: -100.515761 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -286.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.837259 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.019 local terms energy: -100.111923 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -287.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.292603 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.819 local terms energy: -88.104729 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.021 (S_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: 193 Temperature: 1.100000 Total energy: -274.705441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.705441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705441 (E_RNA) where: Base-Base interactions energy: -186.385 where: short stacking energy: -83.410 Base-Backbone interact. energy: 0.438 local terms energy: -88.757821 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -23.223 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: 193 Temperature: 1.150000 Total energy: -196.293872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.310842 (E_RNA) where: Base-Base interactions energy: -116.046 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.421 local terms energy: -79.843002 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.017 (S_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: 193 Temperature: 1.200000 Total energy: -172.877717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.877717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.924751 (E_RNA) where: Base-Base interactions energy: -110.144 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.377 local terms energy: -62.403704 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.047 (S_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: 193 Temperature: 1.250000 Total energy: -152.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.445616 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.260 local terms energy: -67.398339 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.066 (S_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: 193 Temperature: 1.300000 Total energy: -167.805015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.805015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.877821 (E_RNA) where: Base-Base interactions energy: -87.476 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.117 local terms energy: -80.284822 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.073 (S_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: 193 Temperature: 1.350000 Total energy: -147.585730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663493 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.075 local terms energy: -69.388091 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.078 (S_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: 194 Temperature: 0.900000 Total energy: -328.247404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.247404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282987 (E_RNA) where: Base-Base interactions energy: -224.887 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.116 local terms energy: -103.511376 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -318.183267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.183267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.183267 (E_RNA) where: Base-Base interactions energy: -220.516 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.835 local terms energy: -96.832646 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -15.423 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -296.558757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.580064 (E_RNA) where: Base-Base interactions energy: -197.910 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.385 local terms energy: -98.284860 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -277.825086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.825086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.048332 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.469 local terms energy: -93.149399 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.223 (S_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: 194 Temperature: 1.100000 Total energy: -273.247443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.247443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.519964 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.538 local terms energy: -97.300309 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -180.070079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.070079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.189960 (E_RNA) where: Base-Base interactions energy: -101.572 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.112 local terms energy: -78.505780 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.120 (S_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: 194 Temperature: 1.200000 Total energy: -169.765413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.765413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.119392 (E_RNA) where: Base-Base interactions energy: -90.442 where: short stacking energy: -43.837 Base-Backbone interact. energy: -0.346 local terms energy: -79.331380 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.354 (S_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: 194 Temperature: 1.250000 Total energy: -170.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.585136 (E_RNA) where: Base-Base interactions energy: -94.737 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.194 local terms energy: -75.654604 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -14.300 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -151.987839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.088427 (E_RNA) where: Base-Base interactions energy: -82.018 where: short stacking energy: -42.508 Base-Backbone interact. energy: 0.043 local terms energy: -70.113437 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.101 (S_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: 194 Temperature: 1.350000 Total energy: -152.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.473049 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -47.606 Base-Backbone interact. energy: 1.322 local terms energy: -69.994640 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.128 (S_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: 195 Temperature: 0.900000 Total energy: -324.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.528323 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -93.163 Base-Backbone interact. energy: 0.027 local terms energy: -92.193484 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.011 (S_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: 195 Temperature: 0.950000 Total energy: -314.568711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.568711 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.302 local terms energy: -99.126418 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -21.755 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -294.190152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190152 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.550 local terms energy: -80.983520 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -22.787 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -278.893391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.898402 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.538 local terms energy: -84.272239 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.005 (S_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: 195 Temperature: 1.100000 Total energy: -281.638823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.638823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.646497 (E_RNA) where: Base-Base interactions energy: -183.300 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.502 local terms energy: -97.845265 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.008 (S_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: 195 Temperature: 1.150000 Total energy: -192.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421010 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.200 local terms energy: -72.020022 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -195.170923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.170923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.170923 (E_RNA) where: Base-Base interactions energy: -107.211 where: short stacking energy: -50.896 Base-Backbone interact. energy: -0.137 local terms energy: -87.822706 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -6.416 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -155.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.352004 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.222 local terms energy: -65.345556 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -157.203810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.203810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.574757 (E_RNA) where: Base-Base interactions energy: -92.513 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.535 local terms energy: -64.526174 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.371 (S_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: 195 Temperature: 1.350000 Total energy: -149.732767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.732767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.833275 (E_RNA) where: Base-Base interactions energy: -80.097 where: short stacking energy: -37.196 Base-Backbone interact. energy: -0.176 local terms energy: -69.559877 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.101 (S_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: 196 Temperature: 0.900000 Total energy: -330.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.940019 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -87.475 Base-Backbone interact. energy: -1.217 local terms energy: -104.533461 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.392 (S_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: 196 Temperature: 0.950000 Total energy: -321.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.190488 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -78.180 Base-Backbone interact. energy: -0.643 local terms energy: -96.299154 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -17.780 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -290.501021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501021 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -77.625 Base-Backbone interact. energy: 1.021 local terms energy: -90.769916 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -22.012 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -284.714012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.714012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774767 (E_RNA) where: Base-Base interactions energy: -186.743 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.373 local terms energy: -97.659549 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -271.109002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.109002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.109002 (E_RNA) where: Base-Base interactions energy: -187.548 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.340 local terms energy: -83.221091 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -188.110007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.267839 (E_RNA) where: Base-Base interactions energy: -113.953 where: short stacking energy: -55.197 Base-Backbone interact. energy: 2.193 local terms energy: -76.508451 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -208.386051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.386051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.901063 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.388 local terms energy: -83.029131 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -174.119678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.445876 (E_RNA) where: Base-Base interactions energy: -93.783 where: short stacking energy: -56.058 Base-Backbone interact. energy: 0.554 local terms energy: -81.216934 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -151.704373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.704373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.792746 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.603 local terms energy: -71.352058 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.088 (S_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: 196 Temperature: 1.350000 Total energy: -160.575179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.575179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670301 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -45.403 Base-Backbone interact. energy: -0.724 local terms energy: -63.371327 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.095 (S_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: 197 Temperature: 0.900000 Total energy: -334.820967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.820967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.840214 (E_RNA) where: Base-Base interactions energy: -232.823 where: short stacking energy: -91.462 Base-Backbone interact. energy: -1.124 local terms energy: -100.893949 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.019 (S_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: 197 Temperature: 0.950000 Total energy: -323.423394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426819 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -81.463 Base-Backbone interact. energy: 0.466 local terms energy: -89.559340 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -292.166846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.206809 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -85.242 Base-Backbone interact. energy: 0.336 local terms energy: -91.894094 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -290.963588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995115 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.418 local terms energy: -90.721958 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.032 (S_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: 197 Temperature: 1.100000 Total energy: -272.601754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.601754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.623579 (E_RNA) where: Base-Base interactions energy: -179.469 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.410 local terms energy: -92.744514 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -203.248204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.248204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.676915 (E_RNA) where: Base-Base interactions energy: -115.054 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.857 local terms energy: -87.765662 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.429 (S_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: 197 Temperature: 1.200000 Total energy: -189.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.694019 (E_RNA) where: Base-Base interactions energy: -113.599 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.770 local terms energy: -75.324744 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -188.428975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.428975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.476159 (E_RNA) where: Base-Base interactions energy: -104.898 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.052 local terms energy: -83.527033 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.047 (S_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: 197 Temperature: 1.300000 Total energy: -155.871800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.871800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.270414 (E_RNA) where: Base-Base interactions energy: -81.710 where: short stacking energy: -50.931 Base-Backbone interact. energy: -0.082 local terms energy: -74.477808 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.399 (S_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: 197 Temperature: 1.350000 Total energy: -158.949768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.964577 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -41.723 Base-Backbone interact. energy: -0.078 local terms energy: -70.624303 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -327.651648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.651648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.651648 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -84.828 Base-Backbone interact. energy: -1.379 local terms energy: -101.852619 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -22.813 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -318.379763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.483645 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -85.279 Base-Backbone interact. energy: -1.180 local terms energy: -102.564569 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -289.609946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.609946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.757797 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -77.992 Base-Backbone interact. energy: 0.889 local terms energy: -90.890054 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -287.503259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.524060 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -74.343 Base-Backbone interact. energy: -0.344 local terms energy: -87.078630 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.021 (S_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: 198 Temperature: 1.100000 Total energy: -270.235041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.235041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.302047 (E_RNA) where: Base-Base interactions energy: -184.686 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.261 local terms energy: -85.355024 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -230.250185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.250185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428019 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.277 local terms energy: -87.155311 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.178 (S_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: 198 Temperature: 1.200000 Total energy: -202.118304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.118304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243736 (E_RNA) where: Base-Base interactions energy: -125.177 where: short stacking energy: -53.668 Base-Backbone interact. energy: -1.300 local terms energy: -75.766164 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -179.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.959799 (E_RNA) where: Base-Base interactions energy: -116.382 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.091 local terms energy: -63.487495 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -163.868953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.868953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.087873 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.168 local terms energy: -72.936160 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.219 (S_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: 198 Temperature: 1.350000 Total energy: -155.666360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.666360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.696943 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.144 local terms energy: -66.562273 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -323.090719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109447 (E_RNA) where: Base-Base interactions energy: -231.250 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.805 local terms energy: -91.054822 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.019 (S_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: 199 Temperature: 0.950000 Total energy: -328.884894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884894 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.542 local terms energy: -102.009180 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -25.156 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -300.411045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.411045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.411045 (E_RNA) where: Base-Base interactions energy: -204.808 where: short stacking energy: -83.770 Base-Backbone interact. energy: -1.032 local terms energy: -94.570426 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -21.876 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -280.931162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.931162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051149 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.970 local terms energy: -96.684732 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.120 (S_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: 199 Temperature: 1.100000 Total energy: -276.677319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.677319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.693969 (E_RNA) where: Base-Base interactions energy: -196.926 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.993 local terms energy: -78.775151 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -188.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740066 (E_RNA) where: Base-Base interactions energy: -102.116 where: short stacking energy: -53.384 Base-Backbone interact. energy: 0.017 local terms energy: -86.641459 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -13.991 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -166.260832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.260832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.417175 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.038 local terms energy: -77.431472 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.156 (S_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: 199 Temperature: 1.250000 Total energy: -164.160300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.160300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.174357 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -44.544 Base-Backbone interact. energy: 0.249 local terms energy: -77.755396 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -153.223159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.223159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.600378 (E_RNA) where: Base-Base interactions energy: -93.179 where: short stacking energy: -37.342 Base-Backbone interact. energy: 0.633 local terms energy: -61.053975 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.377 (S_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: 199 Temperature: 1.350000 Total energy: -157.223837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.223837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.237988 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -41.869 Base-Backbone interact. energy: -0.099 local terms energy: -72.048199 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -329.805103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.805103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841482 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.754 local terms energy: -86.396851 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.036 (S_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: 200 Temperature: 0.950000 Total energy: -323.219678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.219678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.264839 (E_RNA) where: Base-Base interactions energy: -221.372 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.963 local terms energy: -100.929501 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -290.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.885256 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.380 local terms energy: -96.918918 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.077 (S_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: 200 Temperature: 1.050000 Total energy: -274.565510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.592911 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -72.108 Base-Backbone interact. energy: -0.164 local terms energy: -91.402299 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.027 (S_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: 200 Temperature: 1.100000 Total energy: -292.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.036476 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -63.246 Base-Backbone interact. energy: 1.224 local terms energy: -87.546645 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -187.985321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.985321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.188774 (E_RNA) where: Base-Base interactions energy: -114.159 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.184 local terms energy: -73.845487 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.203 (S_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: 200 Temperature: 1.200000 Total energy: -165.213944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.290173 (E_RNA) where: Base-Base interactions energy: -98.167 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.080 local terms energy: -67.042960 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.076 (S_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: 200 Temperature: 1.250000 Total energy: -158.108985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153791 (E_RNA) where: Base-Base interactions energy: -89.377 where: short stacking energy: -42.681 Base-Backbone interact. energy: 1.641 local terms energy: -70.417579 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.045 (S_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: 200 Temperature: 1.300000 Total energy: -163.001516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.001516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.018093 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.145 local terms energy: -76.556373 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.017 (S_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: 200 Temperature: 1.350000 Total energy: -150.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.402290 (E_RNA) where: Base-Base interactions energy: -88.648 where: short stacking energy: -48.866 Base-Backbone interact. energy: 0.132 local terms energy: -61.886224 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -328.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.332120 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -82.531 Base-Backbone interact. energy: -1.016 local terms energy: -103.903168 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -23.639 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -325.812400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813559 (E_RNA) where: Base-Base interactions energy: -221.745 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.838 local terms energy: -103.229925 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -283.345271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.391783 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -71.466 Base-Backbone interact. energy: 0.009 local terms energy: -87.021035 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.047 (S_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: 201 Temperature: 1.050000 Total energy: -290.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.544787 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -85.675 Base-Backbone interact. energy: 0.673 local terms energy: -98.051228 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -22.922 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -264.477008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.477008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.548987 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -77.084 Base-Backbone interact. energy: 0.067 local terms energy: -91.240159 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.072 (S_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: 201 Temperature: 1.150000 Total energy: -178.580398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.580398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.752801 (E_RNA) where: Base-Base interactions energy: -94.023 where: short stacking energy: -52.784 Base-Backbone interact. energy: -0.296 local terms energy: -84.433856 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.172 (S_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: 201 Temperature: 1.200000 Total energy: -174.212948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.212948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273396 (E_RNA) where: Base-Base interactions energy: -94.935 where: short stacking energy: -44.441 Base-Backbone interact. energy: -1.072 local terms energy: -78.267023 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.060 (S_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: 201 Temperature: 1.250000 Total energy: -168.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.970935 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -43.329 Base-Backbone interact. energy: 0.679 local terms energy: -65.348008 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -175.795743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.795743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.940802 (E_RNA) where: Base-Base interactions energy: -94.983 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.238 local terms energy: -80.720113 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.145 (S_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: 201 Temperature: 1.350000 Total energy: -147.607395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.607395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.752528 (E_RNA) where: Base-Base interactions energy: -78.672 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.229 local terms energy: -68.851704 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -325.033014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.033014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.052808 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.787 local terms energy: -96.432975 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.020 (S_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: 202 Temperature: 0.950000 Total energy: -319.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.470685 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.109 local terms energy: -99.867675 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -294.457734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.457734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.705764 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.355 local terms energy: -95.432741 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -287.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.100044 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.862 local terms energy: -84.938834 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.144 (S_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: 202 Temperature: 1.100000 Total energy: -271.365649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.365649 (E_RNA) where: Base-Base interactions energy: -174.166 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.105 local terms energy: -97.094756 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -23.281 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -183.645872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.645872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.732993 (E_RNA) where: Base-Base interactions energy: -97.800 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.027 local terms energy: -85.905456 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.087 (S_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: -165.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.634125 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -41.210 Base-Backbone interact. energy: -1.096 local terms energy: -78.549659 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.424 (S_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: 202 Temperature: 1.250000 Total energy: -180.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.085678 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.145 local terms energy: -73.293066 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -170.280973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.280973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.712102 (E_RNA) where: Base-Base interactions energy: -101.349 where: short stacking energy: -41.555 Base-Backbone interact. energy: -0.767 local terms energy: -68.595833 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.431 (S_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: 202 Temperature: 1.350000 Total energy: -145.183159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.183159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.405122 (E_RNA) where: Base-Base interactions energy: -74.361 where: short stacking energy: -39.897 Base-Backbone interact. energy: 0.105 local terms energy: -71.148445 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -333.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.226775 (E_RNA) where: Base-Base interactions energy: -233.380 where: short stacking energy: -83.353 Base-Backbone interact. energy: -1.957 local terms energy: -97.889844 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.058 (S_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: 203 Temperature: 0.950000 Total energy: -323.951367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417497 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -85.429 Base-Backbone interact. energy: 1.535 local terms energy: -105.664137 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -295.891082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.891082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906661 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.302 local terms energy: -97.708816 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -279.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.472837 (E_RNA) where: Base-Base interactions energy: -188.177 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.837 local terms energy: -90.458429 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.036 (S_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: 203 Temperature: 1.100000 Total energy: -259.089284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.089284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.089284 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -64.442 Base-Backbone interact. energy: 0.408 local terms energy: -92.209520 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -17.339 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -182.372890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.372890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.372890 (E_RNA) where: Base-Base interactions energy: -108.041 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.019 local terms energy: -74.312661 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -13.371 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -210.983417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.983417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985249 (E_RNA) where: Base-Base interactions energy: -128.099 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.174 local terms energy: -82.712869 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -178.623535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.777704 (E_RNA) where: Base-Base interactions energy: -107.862 where: short stacking energy: -54.189 Base-Backbone interact. energy: 0.359 local terms energy: -71.274924 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -162.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.335813 (E_RNA) where: Base-Base interactions energy: -88.250 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.219 local terms energy: -73.867251 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -7.256 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -164.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.678468 (E_RNA) where: Base-Base interactions energy: -86.584 where: short stacking energy: -44.514 Base-Backbone interact. energy: -0.293 local terms energy: -77.801513 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -336.920291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.920291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.311216 (E_RNA) where: Base-Base interactions energy: -236.391 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.508 local terms energy: -100.411552 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.391 (S_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: 204 Temperature: 0.950000 Total energy: -320.618999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618999 (E_RNA) where: Base-Base interactions energy: -218.169 where: short stacking energy: -86.961 Base-Backbone interact. energy: -1.258 local terms energy: -101.191952 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -25.412 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -286.602300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602300 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.296 local terms energy: -99.899245 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -281.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459254 (E_RNA) where: Base-Base interactions energy: -183.587 where: short stacking energy: -82.616 Base-Backbone interact. energy: 0.351 local terms energy: -98.223097 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.046 (S_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: 204 Temperature: 1.100000 Total energy: -256.331483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.331483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.474916 (E_RNA) where: Base-Base interactions energy: -165.874 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.818 local terms energy: -89.782852 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.143 (S_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: -195.744348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.744348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.744348 (E_RNA) where: Base-Base interactions energy: -107.653 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.190 local terms energy: -87.901605 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.418 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -173.365540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.365540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486441 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.283 local terms energy: -76.510141 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.121 (S_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: 204 Temperature: 1.250000 Total energy: -167.637872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.637872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.729539 (E_RNA) where: Base-Base interactions energy: -95.323 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.499 local terms energy: -71.907529 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -149.327453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.327453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382971 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.140 local terms energy: -63.012400 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -151.547731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.063522 (E_RNA) where: Base-Base interactions energy: -75.598 where: short stacking energy: -35.554 Base-Backbone interact. energy: -0.637 local terms energy: -75.828071 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -324.081277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225538 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.477 local terms energy: -102.443176 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. 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: -287.281249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.281249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460792 (E_RNA) where: Base-Base interactions energy: -199.330 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.194 local terms energy: -87.936017 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.180 (S_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: 205 Temperature: 1.000000 Total energy: -325.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.807816 (E_RNA) where: Base-Base interactions energy: -221.191 where: short stacking energy: -91.270 Base-Backbone interact. energy: -1.401 local terms energy: -103.215902 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -270.184238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.184238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.491285 (E_RNA) where: Base-Base interactions energy: -181.723 where: short stacking energy: -77.926 Base-Backbone interact. energy: -0.278 local terms energy: -88.490664 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -263.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.005691 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.176 local terms energy: -92.250473 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -19.330 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -186.671025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.671025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.011636 (E_RNA) where: Base-Base interactions energy: -107.303 where: short stacking energy: -52.331 Base-Backbone interact. energy: -0.326 local terms energy: -79.382806 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -188.953876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.953876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.000279 (E_RNA) where: Base-Base interactions energy: -102.393 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.231 local terms energy: -86.376085 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. 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: -168.968039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.968039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.989153 (E_RNA) where: Base-Base interactions energy: -89.076 where: short stacking energy: -52.102 Base-Backbone interact. energy: -0.219 local terms energy: -79.693830 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.021 (S_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: 205 Temperature: 1.300000 Total energy: -162.454645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.454645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.454645 (E_RNA) where: Base-Base interactions energy: -102.229 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.090 local terms energy: -60.136315 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -0.378 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: 205 Temperature: 1.350000 Total energy: -153.965132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.965132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.037148 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -46.413 Base-Backbone interact. energy: -0.341 local terms energy: -64.073152 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -329.966720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991289 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -88.520 Base-Backbone interact. energy: -0.349 local terms energy: -100.064165 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -294.147854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.147854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201858 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.612 local terms energy: -101.277382 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.054 (S_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: 206 Temperature: 1.000000 Total energy: -310.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421824 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.406 local terms energy: -94.952018 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -23.152 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -271.359035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.359035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359035 (E_RNA) where: Base-Base interactions energy: -178.064 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.561 local terms energy: -92.734183 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -21.074 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: 206 Temperature: 1.100000 Total energy: -281.092169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.092169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.092169 (E_RNA) where: Base-Base interactions energy: -187.952 where: short stacking energy: -78.391 Base-Backbone interact. energy: -1.384 local terms energy: -91.756252 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -23.241 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -188.008502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.008502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.348898 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.013 local terms energy: -85.793073 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 1.340 (S_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: 206 Temperature: 1.200000 Total energy: -169.118230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.142809 (E_RNA) where: Base-Base interactions energy: -100.488 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.221 local terms energy: -68.434312 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.025 (S_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: 206 Temperature: 1.250000 Total energy: -157.478561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.478561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.704853 (E_RNA) where: Base-Base interactions energy: -90.637 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.567 local terms energy: -66.500332 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -162.527609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.527609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.559851 (E_RNA) where: Base-Base interactions energy: -91.007 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.192 local terms energy: -71.361104 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.032 (S_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: 206 Temperature: 1.350000 Total energy: -174.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.479829 (E_RNA) where: Base-Base interactions energy: -96.187 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.225 local terms energy: -78.067613 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -329.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.083058 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -78.416 Base-Backbone interact. energy: -1.699 local terms energy: -93.685031 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -22.759 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -306.801366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.801366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.986849 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.316 local terms energy: -108.408747 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.185 (S_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: 207 Temperature: 1.000000 Total energy: -292.260774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.260774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.260774 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.178 local terms energy: -91.540140 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -285.319203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.319203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.319203 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.390 local terms energy: -96.301117 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -24.794 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -258.318755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.318755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318755 (E_RNA) where: Base-Base interactions energy: -172.511 where: short stacking energy: -68.676 Base-Backbone interact. energy: 0.386 local terms energy: -86.193899 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -15.826 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -194.902618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.902618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.012756 (E_RNA) where: Base-Base interactions energy: -109.026 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.279 local terms energy: -85.707766 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.110 (S_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: 207 Temperature: 1.200000 Total energy: -173.582391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.613985 (E_RNA) where: Base-Base interactions energy: -88.236 where: short stacking energy: -46.679 Base-Backbone interact. energy: -0.120 local terms energy: -85.258221 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -177.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.123597 (E_RNA) where: Base-Base interactions energy: -102.087 where: short stacking energy: -51.588 Base-Backbone interact. energy: -0.638 local terms energy: -74.398720 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.037 (S_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: 207 Temperature: 1.300000 Total energy: -172.130277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.130277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.130277 (E_RNA) where: Base-Base interactions energy: -97.007 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.036 local terms energy: -75.087888 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -153.394171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.394171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.550588 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.343 local terms energy: -72.042596 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -325.986524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.986524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.144587 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.438 local terms energy: -97.955202 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. 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: -293.242325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.242325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.370981 (E_RNA) where: Base-Base interactions energy: -188.128 where: short stacking energy: -84.624 Base-Backbone interact. energy: -2.057 local terms energy: -103.186470 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.129 (S_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: 208 Temperature: 1.000000 Total energy: -304.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.402491 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -77.596 Base-Backbone interact. energy: -1.091 local terms energy: -98.408984 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.001 (S_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: 208 Temperature: 1.050000 Total energy: -279.069825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.069825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.077704 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -76.923 Base-Backbone interact. energy: 0.717 local terms energy: -94.904943 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.008 (S_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: 208 Temperature: 1.100000 Total energy: -263.931691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.931691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.192481 (E_RNA) where: Base-Base interactions energy: -178.996 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.659 local terms energy: -84.537781 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.261 (S_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: -174.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.062548 (E_RNA) where: Base-Base interactions energy: -98.779 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.171 local terms energy: -75.111930 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.002 (S_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: 208 Temperature: 1.200000 Total energy: -176.807180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.807180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.268483 (E_RNA) where: Base-Base interactions energy: -98.512 where: short stacking energy: -58.353 Base-Backbone interact. energy: 0.266 local terms energy: -79.021772 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -167.660837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.660837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.660837 (E_RNA) where: Base-Base interactions energy: -94.425 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.573 local terms energy: -72.663145 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -3.673 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -167.043448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.043448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.265085 (E_RNA) where: Base-Base interactions energy: -91.759 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.122 local terms energy: -75.383814 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.222 (S_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: 208 Temperature: 1.350000 Total energy: -155.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.646993 (E_RNA) where: Base-Base interactions energy: -86.593 where: short stacking energy: -43.335 Base-Backbone interact. energy: 0.700 local terms energy: -69.753986 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -6.017 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -329.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171160 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.373 local terms energy: -95.145590 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -24.268 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -318.771492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.771492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.047823 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.227 local terms energy: -99.903308 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -299.843276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.843276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848531 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.368 local terms energy: -100.803052 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.005 (S_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: 209 Temperature: 1.050000 Total energy: -284.106178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.106178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106178 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.317 local terms energy: -98.941767 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -21.642 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: 209 Temperature: 1.100000 Total energy: -264.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.106492 (E_RNA) where: Base-Base interactions energy: -169.499 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.330 local terms energy: -95.276795 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.147 (S_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: 209 Temperature: 1.150000 Total energy: -183.913233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.913233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.928253 (E_RNA) where: Base-Base interactions energy: -107.148 where: short stacking energy: -62.658 Base-Backbone interact. energy: 0.677 local terms energy: -77.457137 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.015 (S_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: 209 Temperature: 1.200000 Total energy: -192.102474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.117639 (E_RNA) where: Base-Base interactions energy: -115.781 where: short stacking energy: -55.838 Base-Backbone interact. energy: -1.143 local terms energy: -75.193503 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -182.115257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.115257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.121721 (E_RNA) where: Base-Base interactions energy: -100.792 where: short stacking energy: -44.840 Base-Backbone interact. energy: -0.475 local terms energy: -80.854109 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -165.538246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567213 (E_RNA) where: Base-Base interactions energy: -93.990 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.969 local terms energy: -70.609187 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.029 (S_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: 209 Temperature: 1.350000 Total energy: -151.429888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.429888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.552069 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.230 local terms energy: -64.697486 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -318.943664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.943664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.952833 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -72.942 Base-Backbone interact. energy: -0.935 local terms energy: -91.987541 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.009 (S_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: 210 Temperature: 0.950000 Total energy: -327.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.242075 (E_RNA) where: Base-Base interactions energy: -228.847 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.227 local terms energy: -98.168715 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -306.005263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.005263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226442 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -91.796 Base-Backbone interact. energy: -1.456 local terms energy: -105.498772 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.221 (S_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: 210 Temperature: 1.050000 Total energy: -283.969299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.969299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.969299 (E_RNA) where: Base-Base interactions energy: -190.500 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.417 local terms energy: -93.052610 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -23.339 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: 210 Temperature: 1.100000 Total energy: -268.875645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.875645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.912086 (E_RNA) where: Base-Base interactions energy: -182.260 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.508 local terms energy: -86.143734 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.036 (S_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: -165.515272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.628759 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -45.897 Base-Backbone interact. energy: -0.222 local terms energy: -79.007257 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.113 (S_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: 210 Temperature: 1.200000 Total energy: -182.821944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.821944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.002168 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -49.779 Base-Backbone interact. energy: 4.040 local terms energy: -78.228456 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.180 (S_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: 210 Temperature: 1.250000 Total energy: -159.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.817788 (E_RNA) where: Base-Base interactions energy: -82.084 where: short stacking energy: -45.648 Base-Backbone interact. energy: -0.050 local terms energy: -77.684250 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.531 (S_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: 210 Temperature: 1.300000 Total energy: -153.804588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.804588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.828507 (E_RNA) where: Base-Base interactions energy: -87.110 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.219 local terms energy: -66.499636 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.024 (S_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: -149.596057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.596057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.627987 (E_RNA) where: Base-Base interactions energy: -80.244 where: short stacking energy: -42.309 Base-Backbone interact. energy: 2.670 local terms energy: -72.053948 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -330.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196952 (E_RNA) where: Base-Base interactions energy: -225.936 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.497 local terms energy: -103.763608 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -20.594 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -321.645341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.645341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.645341 (E_RNA) where: Base-Base interactions energy: -222.574 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.360 local terms energy: -98.711737 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -25.434 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -287.996030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.996030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.108927 (E_RNA) where: Base-Base interactions energy: -191.581 where: short stacking energy: -90.876 Base-Backbone interact. energy: 1.276 local terms energy: -97.804276 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.113 (S_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: 211 Temperature: 1.050000 Total energy: -282.172522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.264845 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.525 local terms energy: -96.935394 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -280.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.789922 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -83.574 Base-Backbone interact. energy: 0.271 local terms energy: -85.492580 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -204.392291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.392291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.589647 (E_RNA) where: Base-Base interactions energy: -119.701 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.938 local terms energy: -83.950912 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -161.508872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.508872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.555663 (E_RNA) where: Base-Base interactions energy: -84.342 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.144 local terms energy: -77.069727 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.047 (S_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: 211 Temperature: 1.250000 Total energy: -170.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324884 (E_RNA) where: Base-Base interactions energy: -103.343 where: short stacking energy: -47.160 Base-Backbone interact. energy: -1.252 local terms energy: -65.730175 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -0.979 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -172.871651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.871651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.952233 (E_RNA) where: Base-Base interactions energy: -100.500 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.304 local terms energy: -72.147909 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.081 (S_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: -151.179444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.179444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.610000 (E_RNA) where: Base-Base interactions energy: -75.927 where: short stacking energy: -45.417 Base-Backbone interact. energy: -0.354 local terms energy: -75.328824 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.431 (S_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: 212 Temperature: 0.900000 Total energy: -326.695921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.726753 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.928 local terms energy: -103.206485 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.031 (S_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: 212 Temperature: 0.950000 Total energy: -319.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256068 (E_RNA) where: Base-Base interactions energy: -220.085 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.669 local terms energy: -98.501582 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -274.471481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.528168 (E_RNA) where: Base-Base interactions energy: -166.189 where: short stacking energy: -67.020 Base-Backbone interact. energy: -0.151 local terms energy: -108.188043 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -284.559117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.601900 (E_RNA) where: Base-Base interactions energy: -183.801 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.154 local terms energy: -100.647489 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -275.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.812256 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -80.999 Base-Backbone interact. energy: 4.606 local terms energy: -81.683948 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -204.686394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.686394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792556 (E_RNA) where: Base-Base interactions energy: -121.541 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.832 local terms energy: -82.419653 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.106 (S_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: -170.755261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.755261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.385295 (E_RNA) where: Base-Base interactions energy: -92.460 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.399 local terms energy: -78.526247 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.630 (S_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: 212 Temperature: 1.250000 Total energy: -158.837941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.837941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200703 (E_RNA) where: Base-Base interactions energy: -89.117 where: short stacking energy: -52.899 Base-Backbone interact. energy: -0.144 local terms energy: -69.939707 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -163.389878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.389878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.506968 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -41.601 Base-Backbone interact. energy: -1.082 local terms energy: -76.683918 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.117 (S_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: 212 Temperature: 1.350000 Total energy: -110.417595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.417595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.683678 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -32.620 Base-Backbone interact. energy: 0.348 local terms energy: -75.352130 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 4.266 (S_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: 213 Temperature: 0.900000 Total energy: -323.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.862320 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -93.508 Base-Backbone interact. energy: -1.089 local terms energy: -106.409279 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.120 (S_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: 213 Temperature: 0.950000 Total energy: -315.643000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.643000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667316 (E_RNA) where: Base-Base interactions energy: -220.778 where: short stacking energy: -91.269 Base-Backbone interact. energy: -0.661 local terms energy: -94.228389 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -283.376456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.376456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.477645 (E_RNA) where: Base-Base interactions energy: -182.114 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.530 local terms energy: -100.833414 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -272.363120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.363120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.363120 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -63.780 Base-Backbone interact. energy: 0.906 local terms energy: -85.370274 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -11.676 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -278.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.512250 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.808 local terms energy: -88.364499 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -217.203778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.203778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.292124 (E_RNA) where: Base-Base interactions energy: -127.008 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.194 local terms energy: -90.090198 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.088 (S_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: 213 Temperature: 1.200000 Total energy: -184.559739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.559739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566298 (E_RNA) where: Base-Base interactions energy: -98.376 where: short stacking energy: -49.429 Base-Backbone interact. energy: -0.491 local terms energy: -85.699280 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -164.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357760 (E_RNA) where: Base-Base interactions energy: -97.894 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.615 local terms energy: -65.849343 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -10.512 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -157.905974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.905974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.913916 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.310 local terms energy: -70.325289 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.008 (S_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: 213 Temperature: 1.350000 Total energy: -146.066505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.066505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.117237 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -49.164 Base-Backbone interact. energy: 1.317 local terms energy: -67.252731 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -327.550730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.550730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.550730 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.942 local terms energy: -95.229944 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -16.725 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -310.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244250 (E_RNA) where: Base-Base interactions energy: -217.303 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.849 local terms energy: -92.091878 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -301.130022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.130022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.260927 (E_RNA) where: Base-Base interactions energy: -209.127 where: short stacking energy: -83.512 Base-Backbone interact. energy: 0.476 local terms energy: -92.610109 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -271.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.753964 (E_RNA) where: Base-Base interactions energy: -177.088 where: short stacking energy: -83.251 Base-Backbone interact. energy: 0.280 local terms energy: -94.946033 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -272.379190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.379190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.830443 (E_RNA) where: Base-Base interactions energy: -175.063 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.819 local terms energy: -96.949320 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.451 (S_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: 214 Temperature: 1.150000 Total energy: -203.200752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.200752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051788 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.517 local terms energy: -76.643090 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -173.397938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.397938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.397938 (E_RNA) where: Base-Base interactions energy: -92.550 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.132 local terms energy: -80.716069 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -17.225 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -185.163443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.163443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.183969 (E_RNA) where: Base-Base interactions energy: -107.132 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.170 local terms energy: -77.881720 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -158.130337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.130337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.141662 (E_RNA) where: Base-Base interactions energy: -85.991 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.422 local terms energy: -71.729140 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -144.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.952996 (E_RNA) where: Base-Base interactions energy: -75.789 where: short stacking energy: -46.718 Base-Backbone interact. energy: 0.709 local terms energy: -69.873691 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -337.581796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.581796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.581796 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -78.474 Base-Backbone interact. energy: 0.723 local terms energy: -104.385664 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -302.030977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.048378 (E_RNA) where: Base-Base interactions energy: -207.138 where: short stacking energy: -86.601 Base-Backbone interact. energy: -0.193 local terms energy: -94.716593 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -318.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.815609 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.013 local terms energy: -100.867003 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -278.175905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.175905 (E_RNA) where: Base-Base interactions energy: -181.859 where: short stacking energy: -74.641 Base-Backbone interact. energy: 1.734 local terms energy: -98.051283 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -279.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.340310 (E_RNA) where: Base-Base interactions energy: -180.941 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.488 local terms energy: -97.910969 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.010 (S_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: 215 Temperature: 1.150000 Total energy: -213.594036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.594036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.617161 (E_RNA) where: Base-Base interactions energy: -126.331 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.089 local terms energy: -87.197144 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.023 (S_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: 215 Temperature: 1.200000 Total energy: -176.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.790212 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.803 local terms energy: -74.768586 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -175.180561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.180561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292451 (E_RNA) where: Base-Base interactions energy: -92.130 where: short stacking energy: -47.743 Base-Backbone interact. energy: -0.021 local terms energy: -83.140986 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.112 (S_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: 215 Temperature: 1.300000 Total energy: -160.655442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.655442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.665360 (E_RNA) where: Base-Base interactions energy: -86.721 where: short stacking energy: -42.792 Base-Backbone interact. energy: -0.134 local terms energy: -73.810987 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -140.815663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.815663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.840383 (E_RNA) where: Base-Base interactions energy: -91.130 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.675 local terms energy: -49.035026 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.025 (S_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: 216 Temperature: 0.900000 Total energy: -299.866979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.866979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.902665 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.632 local terms energy: -99.372370 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.036 (S_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: 216 Temperature: 0.950000 Total energy: -318.478829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.478829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.592677 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.849 local terms energy: -93.136603 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -309.209321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215442 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.924 local terms energy: -91.576738 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -268.711448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.711448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.842366 (E_RNA) where: Base-Base interactions energy: -174.872 where: short stacking energy: -67.879 Base-Backbone interact. energy: -1.263 local terms energy: -92.707575 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.131 (S_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: 216 Temperature: 1.100000 Total energy: -275.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.363556 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.054 local terms energy: -87.537564 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.479 (S_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: 216 Temperature: 1.150000 Total energy: -201.526143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.544717 (E_RNA) where: Base-Base interactions energy: -121.516 where: short stacking energy: -57.465 Base-Backbone interact. energy: 0.054 local terms energy: -80.083057 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.019 (S_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: 216 Temperature: 1.200000 Total energy: -179.092791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.092791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.115840 (E_RNA) where: Base-Base interactions energy: -96.409 where: short stacking energy: -53.267 Base-Backbone interact. energy: 0.190 local terms energy: -82.897805 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -162.518840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.518840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.535165 (E_RNA) where: Base-Base interactions energy: -85.387 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.180 local terms energy: -76.968041 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.016 (S_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: 216 Temperature: 1.300000 Total energy: -150.465539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.465539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.494235 (E_RNA) where: Base-Base interactions energy: -80.107 where: short stacking energy: -34.050 Base-Backbone interact. energy: -1.308 local terms energy: -69.079855 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -158.898712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.898712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.898712 (E_RNA) where: Base-Base interactions energy: -84.206 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.951 local terms energy: -73.741781 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -10.086 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -299.326871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.326871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.326871 (E_RNA) where: Base-Base interactions energy: -202.309 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.538 local terms energy: -96.479473 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -26.367 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -318.244163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.244163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244163 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -90.740 Base-Backbone interact. energy: 0.656 local terms energy: -95.701747 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -25.613 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -312.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.714257 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -73.583 Base-Backbone interact. energy: 0.750 local terms energy: -98.935290 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.166 (S_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: -289.390406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.390406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.399687 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.115 local terms energy: -98.552788 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -256.433706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.433706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.445342 (E_RNA) where: Base-Base interactions energy: -173.474 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.739 local terms energy: -82.231931 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.012 (S_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: 217 Temperature: 1.150000 Total energy: -205.655419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.655419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.655419 (E_RNA) where: Base-Base interactions energy: -119.641 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.390 local terms energy: -85.623882 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -16.614 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -186.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.568306 (E_RNA) where: Base-Base interactions energy: -114.398 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.295 local terms energy: -71.875465 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -165.253833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.406253 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -52.190 Base-Backbone interact. energy: -0.676 local terms energy: -78.948528 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -162.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.804741 (E_RNA) where: Base-Base interactions energy: -98.670 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.944 local terms energy: -63.191131 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -1.112 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -173.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.617579 (E_RNA) where: Base-Base interactions energy: -98.479 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.065 local terms energy: -75.073021 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.199 (S_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: 218 Temperature: 0.900000 Total energy: -328.493903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.493903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.504948 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -87.732 Base-Backbone interact. energy: -1.687 local terms energy: -103.017103 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.011 (S_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: -303.077332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.077332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.085547 (E_RNA) where: Base-Base interactions energy: -220.419 where: short stacking energy: -70.908 Base-Backbone interact. energy: 0.089 local terms energy: -82.755136 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -300.261384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.261384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670450 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.279 local terms energy: -92.362879 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.409 (S_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: 218 Temperature: 1.050000 Total energy: -300.820181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.820181 (E_RNA) where: Base-Base interactions energy: -213.466 where: short stacking energy: -75.099 Base-Backbone interact. energy: 2.270 local terms energy: -89.623395 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -19.913 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -271.211928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.211928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.505482 (E_RNA) where: Base-Base interactions energy: -186.102 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.882 local terms energy: -84.522076 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.294 (S_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: 218 Temperature: 1.150000 Total energy: -204.001997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129822 (E_RNA) where: Base-Base interactions energy: -112.574 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.262 local terms energy: -91.293380 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.128 (S_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: 218 Temperature: 1.200000 Total energy: -180.011869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.011869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.364408 (E_RNA) where: Base-Base interactions energy: -107.153 where: short stacking energy: -41.443 Base-Backbone interact. energy: -1.889 local terms energy: -71.322958 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.353 (S_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: 218 Temperature: 1.250000 Total energy: -170.445310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.445310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.470734 (E_RNA) where: Base-Base interactions energy: -96.374 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.868 local terms energy: -73.228569 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.025 (S_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: 218 Temperature: 1.300000 Total energy: -159.825913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.019750 (E_RNA) where: Base-Base interactions energy: -81.828 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.015 local terms energy: -78.176805 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -156.863865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.863865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.933434 (E_RNA) where: Base-Base interactions energy: -86.241 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.549 local terms energy: -70.142522 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.070 (S_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: 219 Temperature: 0.900000 Total energy: -325.236397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.236397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264266 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.660 local terms energy: -94.532210 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -314.113307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.114633 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.552 local terms energy: -103.183736 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -314.043663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.043663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.072006 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.222 local terms energy: -88.244224 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.028 (S_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: 219 Temperature: 1.050000 Total energy: -306.541992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.541992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.541992 (E_RNA) where: Base-Base interactions energy: -217.304 where: short stacking energy: -80.765 Base-Backbone interact. energy: 0.436 local terms energy: -89.673984 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -274.147685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.147685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.147685 (E_RNA) where: Base-Base interactions energy: -193.460 where: short stacking energy: -75.105 Base-Backbone interact. energy: 0.457 local terms energy: -81.144529 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -12.522 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -181.415284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.415284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.470557 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.307 local terms energy: -80.311229 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.055 (S_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: 219 Temperature: 1.200000 Total energy: -170.738985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.738985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.744496 (E_RNA) where: Base-Base interactions energy: -93.010 where: short stacking energy: -55.902 Base-Backbone interact. energy: -0.505 local terms energy: -77.229012 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.006 (S_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: 219 Temperature: 1.250000 Total energy: -178.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.140722 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.249 local terms energy: -87.182621 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.786 (S_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: 219 Temperature: 1.300000 Total energy: -186.411669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411669 (E_RNA) where: Base-Base interactions energy: -122.947 where: short stacking energy: -64.767 Base-Backbone interact. energy: -0.151 local terms energy: -63.313551 where: bonds (distance) C4'-P energy: -7.341 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -14.535 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -166.459832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.459832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.459832 (E_RNA) where: Base-Base interactions energy: -94.430 where: short stacking energy: -48.046 Base-Backbone interact. energy: 0.278 local terms energy: -72.308488 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -12.496 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -335.975937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.975937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143612 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -88.544 Base-Backbone interact. energy: 0.089 local terms energy: -107.994084 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -312.551738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.551738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.870783 (E_RNA) where: Base-Base interactions energy: -215.762 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.497 local terms energy: -96.611726 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.319 (S_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: 220 Temperature: 1.000000 Total energy: -303.777794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.777794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.777794 (E_RNA) where: Base-Base interactions energy: -208.251 where: short stacking energy: -79.056 Base-Backbone interact. energy: 0.397 local terms energy: -95.924482 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -285.256065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.256065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458415 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -59.459 Base-Backbone interact. energy: -1.340 local terms energy: -85.311808 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -279.937202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937202 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.228 local terms energy: -96.304891 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -23.842 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -187.825874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.825874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848158 (E_RNA) where: Base-Base interactions energy: -104.926 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.248 local terms energy: -82.674445 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -177.829371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.829371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.829371 (E_RNA) where: Base-Base interactions energy: -96.236 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.083 local terms energy: -81.510590 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -11.203 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -155.744934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.796203 (E_RNA) where: Base-Base interactions energy: -87.627 where: short stacking energy: -53.337 Base-Backbone interact. energy: 0.476 local terms energy: -68.645968 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.051 (S_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: 220 Temperature: 1.300000 Total energy: -167.260862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.260862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.304640 (E_RNA) where: Base-Base interactions energy: -94.459 where: short stacking energy: -50.571 Base-Backbone interact. energy: 0.122 local terms energy: -72.967688 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.044 (S_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: -146.116142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.116142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.259576 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.250 local terms energy: -63.277912 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.143 (S_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: 221 Temperature: 0.900000 Total energy: -320.530368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.654713 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.256 local terms energy: -96.557452 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -317.182909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.182909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.434608 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.444 local terms energy: -91.580916 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.252 (S_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: 221 Temperature: 1.000000 Total energy: -312.277978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277978 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.365 local terms energy: -94.438267 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -21.847 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -298.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486001 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -74.520 Base-Backbone interact. energy: -1.062 local terms energy: -93.574349 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -22.060 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: 221 Temperature: 1.100000 Total energy: -273.885153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.927305 (E_RNA) where: Base-Base interactions energy: -187.385 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.702 local terms energy: -85.840808 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.042 (S_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: 221 Temperature: 1.150000 Total energy: -223.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968085 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.106 local terms energy: -79.001375 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -181.565093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.565093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.625789 (E_RNA) where: Base-Base interactions energy: -101.093 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.027 local terms energy: -80.505704 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.061 (S_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: 221 Temperature: 1.250000 Total energy: -207.502315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.502315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.650018 (E_RNA) where: Base-Base interactions energy: -120.903 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.187 local terms energy: -86.559524 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.148 (S_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: 221 Temperature: 1.300000 Total energy: -154.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.129686 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -48.229 Base-Backbone interact. energy: 0.112 local terms energy: -66.745976 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.043 (S_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: -151.843709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.843709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.950584 (E_RNA) where: Base-Base interactions energy: -76.413 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.204 local terms energy: -75.333931 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.107 (S_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: 222 Temperature: 0.900000 Total energy: -323.631024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.631024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.708342 (E_RNA) where: Base-Base interactions energy: -218.983 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.972 local terms energy: -103.754194 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.077 (S_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: 222 Temperature: 0.950000 Total energy: -302.787326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.829693 (E_RNA) where: Base-Base interactions energy: -205.263 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.389 local terms energy: -97.177393 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.042 (S_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: 222 Temperature: 1.000000 Total energy: -307.113550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.113550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.131029 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.498 local terms energy: -97.142027 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -282.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.610628 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.617 local terms energy: -99.745899 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -22.521 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: 222 Temperature: 1.100000 Total energy: -273.792522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.792522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.832218 (E_RNA) where: Base-Base interactions energy: -177.444 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.315 local terms energy: -96.072609 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.040 (S_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: 222 Temperature: 1.150000 Total energy: -186.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.239588 (E_RNA) where: Base-Base interactions energy: -94.537 where: short stacking energy: -48.490 Base-Backbone interact. energy: -1.580 local terms energy: -90.122558 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.003 (S_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: -177.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.385679 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.299 local terms energy: -75.437308 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -158.449812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.449812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.597748 (E_RNA) where: Base-Base interactions energy: -84.413 where: short stacking energy: -47.271 Base-Backbone interact. energy: 0.329 local terms energy: -74.514230 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. 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: -162.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.769652 (E_RNA) where: Base-Base interactions energy: -90.935 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.414 local terms energy: -71.420372 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.086 (S_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: 222 Temperature: 1.350000 Total energy: -148.932144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.932144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.112791 (E_RNA) where: Base-Base interactions energy: -79.878 where: short stacking energy: -47.346 Base-Backbone interact. energy: -0.035 local terms energy: -69.199883 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.181 (S_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: 223 Temperature: 0.900000 Total energy: -311.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.642360 (E_RNA) where: Base-Base interactions energy: -210.905 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.810 local terms energy: -99.926935 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.153 (S_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: 223 Temperature: 0.950000 Total energy: -311.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.167931 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.612 local terms energy: -90.427043 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -18.111 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: 223 Temperature: 1.000000 Total energy: -288.718987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.718987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.729814 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -85.146 Base-Backbone interact. energy: 0.504 local terms energy: -86.203746 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -296.215549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.215549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257652 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.550 local terms energy: -95.036596 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.042 (S_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: 223 Temperature: 1.100000 Total energy: -281.173670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.173670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.185837 (E_RNA) where: Base-Base interactions energy: -187.550 where: short stacking energy: -74.716 Base-Backbone interact. energy: 1.369 local terms energy: -95.004241 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.012 (S_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: 223 Temperature: 1.150000 Total energy: -176.332407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.332407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.448799 (E_RNA) where: Base-Base interactions energy: -95.079 where: short stacking energy: -50.341 Base-Backbone interact. energy: 0.412 local terms energy: -81.782035 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.116 (S_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: -156.086652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.086652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.202612 (E_RNA) where: Base-Base interactions energy: -86.213 where: short stacking energy: -41.474 Base-Backbone interact. energy: 0.259 local terms energy: -70.248710 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -177.013162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.743979 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -56.113 Base-Backbone interact. energy: 1.282 local terms energy: -82.058595 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -150.101075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.101075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267511 (E_RNA) where: Base-Base interactions energy: -82.376 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.568 local terms energy: -67.323133 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.166 (S_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: 223 Temperature: 1.350000 Total energy: -144.727838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.745973 (E_RNA) where: Base-Base interactions energy: -77.838 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.157 local terms energy: -66.751240 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.018 (S_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: 224 Temperature: 0.900000 Total energy: -313.183635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.183635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.252783 (E_RNA) where: Base-Base interactions energy: -213.640 where: short stacking energy: -91.479 Base-Backbone interact. energy: -1.095 local terms energy: -98.518438 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -315.164924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.164924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.164924 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.245 local terms energy: -88.248775 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -17.647 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -302.309123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.309123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.309123 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.314 local terms energy: -101.455415 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -26.075 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: 224 Temperature: 1.050000 Total energy: -289.890004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.890004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890004 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.296 local terms energy: -82.559756 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -25.705 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: 224 Temperature: 1.100000 Total energy: -278.480642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.480642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.525002 (E_RNA) where: Base-Base interactions energy: -187.963 where: short stacking energy: -71.822 Base-Backbone interact. energy: -0.030 local terms energy: -90.532388 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.044 (S_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: 224 Temperature: 1.150000 Total energy: -184.525756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.525756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.896816 (E_RNA) where: Base-Base interactions energy: -104.230 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.202 local terms energy: -80.464721 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -183.072428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.072428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.099574 (E_RNA) where: Base-Base interactions energy: -107.995 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.547 local terms energy: -74.557919 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.027 (S_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: 224 Temperature: 1.250000 Total energy: -151.882343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.882343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.079811 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.228 local terms energy: -74.154636 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.197 (S_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: 224 Temperature: 1.300000 Total energy: -158.131894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131894 (E_RNA) where: Base-Base interactions energy: -89.242 where: short stacking energy: -49.595 Base-Backbone interact. energy: 0.226 local terms energy: -69.115751 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -11.783 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: 224 Temperature: 1.350000 Total energy: -147.870450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945348 (E_RNA) where: Base-Base interactions energy: -78.503 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.220 local terms energy: -69.222725 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.075 (S_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: 225 Temperature: 0.900000 Total energy: -302.347306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.347306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.347306 (E_RNA) where: Base-Base interactions energy: -212.236 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.272 local terms energy: -89.839052 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -21.691 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -309.979764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.979764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.998641 (E_RNA) where: Base-Base interactions energy: -204.493 where: short stacking energy: -90.258 Base-Backbone interact. energy: 0.253 local terms energy: -105.758301 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.019 (S_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: 225 Temperature: 1.000000 Total energy: -314.582200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.596765 (E_RNA) where: Base-Base interactions energy: -221.097 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.362 local terms energy: -93.137378 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.015 (S_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: 225 Temperature: 1.050000 Total energy: -282.138149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.404288 (E_RNA) where: Base-Base interactions energy: -188.612 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.294 local terms energy: -93.498459 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -296.792582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.814283 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.477 local terms energy: -97.287513 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.022 (S_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: 225 Temperature: 1.150000 Total energy: -217.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679307 (E_RNA) where: Base-Base interactions energy: -140.587 where: short stacking energy: -63.749 Base-Backbone interact. energy: 1.011 local terms energy: -78.102899 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.002 (S_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: 225 Temperature: 1.200000 Total energy: -179.002811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.002811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145021 (E_RNA) where: Base-Base interactions energy: -96.861 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.260 local terms energy: -82.023762 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.142 (S_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: 225 Temperature: 1.250000 Total energy: -153.960746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.960746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.928757 (E_RNA) where: Base-Base interactions energy: -78.917 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.272 local terms energy: -77.738979 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 2.968 (S_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: 225 Temperature: 1.300000 Total energy: -154.013981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.068800 (E_RNA) where: Base-Base interactions energy: -76.151 where: short stacking energy: -43.185 Base-Backbone interact. energy: -0.654 local terms energy: -77.263931 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -146.403760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.403760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.996215 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -46.825 Base-Backbone interact. energy: -0.122 local terms energy: -72.306533 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. 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: -318.969342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.969342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.970601 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.907 local terms energy: -101.459252 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -301.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.772186 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -83.101 Base-Backbone interact. energy: 0.011 local terms energy: -94.750315 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.154 (S_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: 226 Temperature: 1.000000 Total energy: -309.504322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.504322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.504322 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -76.080 Base-Backbone interact. energy: 0.091 local terms energy: -91.733233 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -285.595473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.595473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.619044 (E_RNA) where: Base-Base interactions energy: -195.014 where: short stacking energy: -71.017 Base-Backbone interact. energy: -1.035 local terms energy: -89.570655 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.024 (S_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: 226 Temperature: 1.100000 Total energy: -236.186125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.186125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186125 (E_RNA) where: Base-Base interactions energy: -151.412 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.373 local terms energy: -84.401007 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -16.018 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -269.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.884673 (E_RNA) where: Base-Base interactions energy: -187.070 where: short stacking energy: -64.621 Base-Backbone interact. energy: -1.261 local terms energy: -81.554404 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.054 (S_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: 226 Temperature: 1.200000 Total energy: -174.570898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.570898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.592446 (E_RNA) where: Base-Base interactions energy: -96.280 where: short stacking energy: -52.029 Base-Backbone interact. energy: -0.635 local terms energy: -77.677111 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.022 (S_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: 226 Temperature: 1.250000 Total energy: -169.604182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.661872 (E_RNA) where: Base-Base interactions energy: -94.263 where: short stacking energy: -48.518 Base-Backbone interact. energy: 0.229 local terms energy: -75.628204 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -170.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143069 (E_RNA) where: Base-Base interactions energy: -97.870 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.474 local terms energy: -72.799322 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.411 (S_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: 226 Temperature: 1.350000 Total energy: -151.503891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.503891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639538 (E_RNA) where: Base-Base interactions energy: -85.175 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.243 local terms energy: -66.221347 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. 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: -307.009524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.009524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.058879 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -91.886 Base-Backbone interact. energy: -1.096 local terms energy: -104.362974 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -307.718284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.939590 (E_RNA) where: Base-Base interactions energy: -213.847 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.868 local terms energy: -93.224986 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.221 (S_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: 227 Temperature: 1.000000 Total energy: -315.024528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.024528 (E_RNA) where: Base-Base interactions energy: -217.142 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.387 local terms energy: -97.494912 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -282.804957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817027 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -72.306 Base-Backbone interact. energy: -1.042 local terms energy: -86.269186 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.012 (S_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: 227 Temperature: 1.100000 Total energy: -242.338980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.338980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.338980 (E_RNA) where: Base-Base interactions energy: -165.470 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.177 local terms energy: -76.692529 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -18.811 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -282.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.705498 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.529 local terms energy: -93.003499 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -199.522840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522840 (E_RNA) where: Base-Base interactions energy: -119.057 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.184 local terms energy: -80.282009 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -22.918 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -173.535907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535907 (E_RNA) where: Base-Base interactions energy: -106.565 where: short stacking energy: -48.950 Base-Backbone interact. energy: 3.777 local terms energy: -70.747727 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -7.691 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: 227 Temperature: 1.300000 Total energy: -161.026330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.026330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.052202 (E_RNA) where: Base-Base interactions energy: -89.882 where: short stacking energy: -45.815 Base-Backbone interact. energy: 0.773 local terms energy: -71.942985 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.026 (S_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: 227 Temperature: 1.350000 Total energy: -139.956403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.956403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.956403 (E_RNA) where: Base-Base interactions energy: -79.855 where: short stacking energy: -37.565 Base-Backbone interact. energy: -0.098 local terms energy: -60.002795 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: 1.725 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -307.783113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.783113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.802133 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.564 local terms energy: -103.362098 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -317.816782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.816782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147883 (E_RNA) where: Base-Base interactions energy: -210.113 where: short stacking energy: -84.441 Base-Backbone interact. energy: 0.271 local terms energy: -108.306149 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.331 (S_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: 228 Temperature: 1.000000 Total energy: -315.958349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.958349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.958349 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.558 local terms energy: -90.837490 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -287.956390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.956390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.965281 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.289 local terms energy: -86.147604 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -285.394467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.394467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.394467 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.471 local terms energy: -89.298429 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -22.194 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -242.350174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.350174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350174 (E_RNA) where: Base-Base interactions energy: -160.449 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.435 local terms energy: -81.465914 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -184.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.355595 (E_RNA) where: Base-Base interactions energy: -100.334 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.040 local terms energy: -83.981956 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.102 (S_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: 228 Temperature: 1.250000 Total energy: -179.889547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.889547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.003400 (E_RNA) where: Base-Base interactions energy: -104.207 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.074 local terms energy: -75.722580 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.114 (S_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: 228 Temperature: 1.300000 Total energy: -163.492919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.522503 (E_RNA) where: Base-Base interactions energy: -94.204 where: short stacking energy: -51.142 Base-Backbone interact. energy: -0.756 local terms energy: -68.562165 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.030 (S_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: 228 Temperature: 1.350000 Total energy: -169.192197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.192197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.233125 (E_RNA) where: Base-Base interactions energy: -95.058 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.159 local terms energy: -74.016033 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -305.683484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683484 (E_RNA) where: Base-Base interactions energy: -194.645 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.567 local terms energy: -110.471953 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -25.413 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -327.663614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.663614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.851506 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -79.416 Base-Backbone interact. energy: -1.141 local terms energy: -99.752755 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: -306.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.488924 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -83.694 Base-Backbone interact. energy: 0.484 local terms energy: -107.304166 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.836 (S_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: 229 Temperature: 1.050000 Total energy: -280.298106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.298106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.298106 (E_RNA) where: Base-Base interactions energy: -185.503 where: short stacking energy: -72.595 Base-Backbone interact. energy: -0.672 local terms energy: -94.123024 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -261.709090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.709090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.805841 (E_RNA) where: Base-Base interactions energy: -174.194 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.148 local terms energy: -87.463502 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -233.574371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.574371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606835 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.114 local terms energy: -84.035140 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.032 (S_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: 229 Temperature: 1.200000 Total energy: -178.757170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.051614 (E_RNA) where: Base-Base interactions energy: -93.034 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.096 local terms energy: -85.921206 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.294 (S_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: 229 Temperature: 1.250000 Total energy: -166.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.694248 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.212 local terms energy: -69.811315 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.009 (S_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: 229 Temperature: 1.300000 Total energy: -161.324997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.324997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.628091 (E_RNA) where: Base-Base interactions energy: -88.599 where: short stacking energy: -38.440 Base-Backbone interact. energy: 2.002 local terms energy: -75.031327 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.303 (S_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: 229 Temperature: 1.350000 Total energy: -161.767624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.767624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.166405 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.445 local terms energy: -70.354734 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -326.238420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.238420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.240928 (E_RNA) where: Base-Base interactions energy: -228.856 where: short stacking energy: -78.513 Base-Backbone interact. energy: -0.236 local terms energy: -97.149665 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -293.341017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497990 (E_RNA) where: Base-Base interactions energy: -190.706 where: short stacking energy: -91.900 Base-Backbone interact. energy: -2.069 local terms energy: -100.723199 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. 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: -303.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.117038 (E_RNA) where: Base-Base interactions energy: -203.687 where: short stacking energy: -89.466 Base-Backbone interact. energy: 0.404 local terms energy: -99.834171 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.066 (S_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: 230 Temperature: 1.050000 Total energy: -280.883093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.883093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.170243 (E_RNA) where: Base-Base interactions energy: -184.670 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.039 local terms energy: -96.460940 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.287 (S_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: 230 Temperature: 1.100000 Total energy: -267.509623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.515301 (E_RNA) where: Base-Base interactions energy: -175.723 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.210 local terms energy: -91.582230 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -261.070016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.070016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.070016 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.282 local terms energy: -83.455280 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -185.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.716734 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -49.357 Base-Backbone interact. energy: 0.774 local terms energy: -86.064213 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.822 (S_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: 230 Temperature: 1.250000 Total energy: -164.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.127839 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.218 local terms energy: -68.669464 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.037 (S_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: 230 Temperature: 1.300000 Total energy: -162.819763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.883051 (E_RNA) where: Base-Base interactions energy: -89.506 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.541 local terms energy: -72.836077 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -143.140049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.140049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.142003 (E_RNA) where: Base-Base interactions energy: -75.267 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.173 local terms energy: -67.702714 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -325.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082690 (E_RNA) where: Base-Base interactions energy: -226.143 where: short stacking energy: -81.495 Base-Backbone interact. energy: 0.134 local terms energy: -99.074028 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -304.022102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.022102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.079144 (E_RNA) where: Base-Base interactions energy: -195.562 where: short stacking energy: -77.350 Base-Backbone interact. energy: -2.331 local terms energy: -106.185999 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -291.625823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.625823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.738309 (E_RNA) where: Base-Base interactions energy: -201.472 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.168 local terms energy: -90.098187 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.112 (S_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: 231 Temperature: 1.050000 Total energy: -289.565266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.565266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.565266 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.342 local terms energy: -88.576540 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -274.805676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.805676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.805676 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.586 local terms energy: -86.039678 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -21.581 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -238.360326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.594147 (E_RNA) where: Base-Base interactions energy: -152.746 where: short stacking energy: -59.617 Base-Backbone interact. energy: -1.269 local terms energy: -84.579517 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.234 (S_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: -201.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.645193 (E_RNA) where: Base-Base interactions energy: -119.454 where: short stacking energy: -56.721 Base-Backbone interact. energy: -1.052 local terms energy: -81.139090 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.177 (S_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: 231 Temperature: 1.250000 Total energy: -168.912086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.912086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.976820 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.121 local terms energy: -68.003353 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.065 (S_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: 231 Temperature: 1.300000 Total energy: -154.027873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.027873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.147908 (E_RNA) where: Base-Base interactions energy: -87.855 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.188 local terms energy: -66.105098 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -139.583524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.583524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.583524 (E_RNA) where: Base-Base interactions energy: -77.990 where: short stacking energy: -36.211 Base-Backbone interact. energy: -0.211 local terms energy: -61.382251 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -1.682 tors. eta vs tors. theta energy: -0.427 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -319.634129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.634129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.655654 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -85.818 Base-Backbone interact. energy: -3.133 local terms energy: -106.933145 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.022 (S_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: 232 Temperature: 0.950000 Total energy: -315.678045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.678045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.740327 (E_RNA) where: Base-Base interactions energy: -227.904 where: short stacking energy: -81.942 Base-Backbone interact. energy: 0.051 local terms energy: -87.886801 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -279.610621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.610621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.640403 (E_RNA) where: Base-Base interactions energy: -194.659 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.197 local terms energy: -84.784922 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -288.492213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.492213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.535336 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.566 local terms energy: -89.289468 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.043 (S_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: 232 Temperature: 1.100000 Total energy: -293.423807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.423807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471250 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.063 local terms energy: -93.379166 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.047 (S_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: 232 Temperature: 1.150000 Total energy: -233.634438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778565 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.251 local terms energy: -85.262548 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.144 (S_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: 232 Temperature: 1.200000 Total energy: -173.916548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.916548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.269953 (E_RNA) where: Base-Base interactions energy: -92.332 where: short stacking energy: -52.840 Base-Backbone interact. energy: -1.513 local terms energy: -80.425180 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.353 (S_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: 232 Temperature: 1.250000 Total energy: -166.109055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.109055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.558878 (E_RNA) where: Base-Base interactions energy: -92.203 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.513 local terms energy: -73.842288 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.450 (S_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: 232 Temperature: 1.300000 Total energy: -154.758289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.758289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.758289 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -49.648 Base-Backbone interact. energy: 0.515 local terms energy: -58.588941 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -10.223 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -148.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.211061 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.182 local terms energy: -63.834932 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -0.857 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -319.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804456 (E_RNA) where: Base-Base interactions energy: -217.481 where: short stacking energy: -85.483 Base-Backbone interact. energy: -1.049 local terms energy: -101.274964 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.001 (S_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: 233 Temperature: 0.950000 Total energy: -324.699411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.699411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699411 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.129 local terms energy: -84.983463 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -16.575 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -288.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200196 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -78.764 Base-Backbone interact. energy: 2.576 local terms energy: -80.685693 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -19.912 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: 233 Temperature: 1.050000 Total energy: -280.174151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.174151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.174151 (E_RNA) where: Base-Base interactions energy: -181.510 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.243 local terms energy: -98.421152 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -21.111 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -287.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.454672 (E_RNA) where: Base-Base interactions energy: -193.654 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.651 local terms energy: -93.149536 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -20.926 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -246.742674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.981716 (E_RNA) where: Base-Base interactions energy: -166.869 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.448 local terms energy: -79.665189 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.239 (S_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: 233 Temperature: 1.200000 Total energy: -174.696569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.696569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875529 (E_RNA) where: Base-Base interactions energy: -94.089 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.979 local terms energy: -79.807460 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -172.736969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.736969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.779786 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -45.129 Base-Backbone interact. energy: -0.330 local terms energy: -72.489041 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.043 (S_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: 233 Temperature: 1.300000 Total energy: -150.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.232145 (E_RNA) where: Base-Base interactions energy: -85.744 where: short stacking energy: -42.664 Base-Backbone interact. energy: 1.620 local terms energy: -66.108553 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -154.205856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.205856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.224972 (E_RNA) where: Base-Base interactions energy: -74.467 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.288 local terms energy: -79.469984 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -322.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.773683 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.897 local terms energy: -95.395057 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -307.303290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.629795 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.093 local terms energy: -98.080159 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. 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: -290.642629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.642629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.828787 (E_RNA) where: Base-Base interactions energy: -195.725 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.609 local terms energy: -94.494347 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.186 (S_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: 234 Temperature: 1.050000 Total energy: -286.553956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563831 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.307 local terms energy: -85.365607 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -284.370343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.370343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.379515 (E_RNA) where: Base-Base interactions energy: -203.938 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.483 local terms energy: -79.958717 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -253.967084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.471021 (E_RNA) where: Base-Base interactions energy: -172.889 where: short stacking energy: -68.481 Base-Backbone interact. energy: -1.172 local terms energy: -80.410615 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -182.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.252634 (E_RNA) where: Base-Base interactions energy: -108.788 where: short stacking energy: -47.274 Base-Backbone interact. energy: 0.340 local terms energy: -73.804316 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -5.339 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -170.051691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.051691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.082934 (E_RNA) where: Base-Base interactions energy: -94.108 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.609 local terms energy: -75.365480 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -169.394338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.394338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.957781 (E_RNA) where: Base-Base interactions energy: -98.764 where: short stacking energy: -44.451 Base-Backbone interact. energy: 0.541 local terms energy: -71.735194 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -155.641923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.677320 (E_RNA) where: Base-Base interactions energy: -82.802 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.320 local terms energy: -72.555875 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -317.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.572712 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -85.577 Base-Backbone interact. energy: 0.327 local terms energy: -98.785575 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.100 (S_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: -296.176025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.176025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.176025 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -77.906 Base-Backbone interact. energy: -1.033 local terms energy: -93.767367 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -18.632 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: 235 Temperature: 1.000000 Total energy: -287.958820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.958820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.958820 (E_RNA) where: Base-Base interactions energy: -184.448 where: short stacking energy: -77.699 Base-Backbone interact. energy: -0.348 local terms energy: -103.162709 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -22.873 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: 235 Temperature: 1.050000 Total energy: -285.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583311 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.127 local terms energy: -94.103454 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -290.384433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.384433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.423127 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.301 local terms energy: -99.941933 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -254.082065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.082065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156940 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.452 local terms energy: -88.934722 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -168.659459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.659459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.687880 (E_RNA) where: Base-Base interactions energy: -99.937 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.434 local terms energy: -68.316419 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -166.193844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.193844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.552854 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.070 local terms energy: -78.068726 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.359 (S_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: 235 Temperature: 1.300000 Total energy: -159.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.796352 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -43.207 Base-Backbone interact. energy: -0.121 local terms energy: -78.291960 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -142.822048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.822048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935166 (E_RNA) where: Base-Base interactions energy: -73.170 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.344 local terms energy: -69.420848 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.113 (S_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: 236 Temperature: 0.900000 Total energy: -294.362494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.409367 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.250 local terms energy: -92.637954 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.047 (S_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: 236 Temperature: 0.950000 Total energy: -322.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.665340 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -86.480 Base-Backbone interact. energy: 0.529 local terms energy: -99.067533 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -19.968 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: 236 Temperature: 1.000000 Total energy: -268.972766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.984599 (E_RNA) where: Base-Base interactions energy: -175.290 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.166 local terms energy: -93.528583 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.012 (S_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: 236 Temperature: 1.050000 Total energy: -286.485712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.485712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228202 (E_RNA) where: Base-Base interactions energy: -193.954 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.957 local terms energy: -92.316691 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -280.899805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.925608 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.487 local terms energy: -94.261255 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -226.186069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.186069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.295617 (E_RNA) where: Base-Base interactions energy: -148.077 where: short stacking energy: -48.708 Base-Backbone interact. energy: 2.256 local terms energy: -80.474501 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.110 (S_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: 236 Temperature: 1.200000 Total energy: -164.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.819786 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -54.715 Base-Backbone interact. energy: -0.071 local terms energy: -77.052587 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.013 (S_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: 236 Temperature: 1.250000 Total energy: -178.789357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.789357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.089037 (E_RNA) where: Base-Base interactions energy: -114.640 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.050 local terms energy: -64.398582 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.300 (S_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: 236 Temperature: 1.300000 Total energy: -153.913839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.913839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.031408 (E_RNA) where: Base-Base interactions energy: -86.952 where: short stacking energy: -52.728 Base-Backbone interact. energy: -0.120 local terms energy: -66.959474 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -1.687 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.118 (S_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: 236 Temperature: 1.350000 Total energy: -155.433292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.433292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.624720 (E_RNA) where: Base-Base interactions energy: -84.359 where: short stacking energy: -41.978 Base-Backbone interact. energy: 0.485 local terms energy: -71.750251 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.191 (S_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: 237 Temperature: 0.900000 Total energy: -295.094364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185711 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -78.475 Base-Backbone interact. energy: -0.202 local terms energy: -92.475984 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.091 (S_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: 237 Temperature: 0.950000 Total energy: -324.024955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.024955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.024955 (E_RNA) where: Base-Base interactions energy: -228.728 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.463 local terms energy: -94.834090 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -18.411 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: 237 Temperature: 1.000000 Total energy: -302.768938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.768938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.895798 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.954 local terms energy: -98.145732 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.127 (S_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: 237 Temperature: 1.050000 Total energy: -271.465661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.615450 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -74.455 Base-Backbone interact. energy: 0.075 local terms energy: -85.624220 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -269.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922620 (E_RNA) where: Base-Base interactions energy: -172.227 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.463 local terms energy: -97.232237 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -228.505913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.505913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.602520 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.289 local terms energy: -77.865819 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -202.084629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.213112 (E_RNA) where: Base-Base interactions energy: -118.049 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.243 local terms energy: -83.921364 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.128 (S_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: 237 Temperature: 1.250000 Total energy: -158.223526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522332 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -47.777 Base-Backbone interact. energy: 1.144 local terms energy: -73.919818 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -150.106651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.106651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.106651 (E_RNA) where: Base-Base interactions energy: -81.226 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.188 local terms energy: -68.693007 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -145.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.733830 (E_RNA) where: Base-Base interactions energy: -85.397 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.196 local terms energy: -60.141676 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -328.899710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.110505 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.511 local terms energy: -99.328792 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.211 (S_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: -293.138202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.287201 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.746 local terms energy: -98.100700 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -278.568846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711595 (E_RNA) where: Base-Base interactions energy: -185.194 where: short stacking energy: -71.853 Base-Backbone interact. energy: 0.005 local terms energy: -93.523400 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.143 (S_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: -279.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042796 (E_RNA) where: Base-Base interactions energy: -192.530 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.325 local terms energy: -87.187165 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -269.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.981929 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.596 local terms energy: -78.497311 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -14.454 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -200.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.844583 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -51.326 Base-Backbone interact. energy: -0.481 local terms energy: -69.614043 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -204.290868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.290868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.290868 (E_RNA) where: Base-Base interactions energy: -130.155 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.575 local terms energy: -73.560778 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -168.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.435697 (E_RNA) where: Base-Base interactions energy: -91.784 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.128 local terms energy: -76.523469 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -158.339047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.339047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.339047 (E_RNA) where: Base-Base interactions energy: -84.132 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.762 local terms energy: -73.445147 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -11.034 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: 238 Temperature: 1.350000 Total energy: -160.509292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.509292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.512548 (E_RNA) where: Base-Base interactions energy: -95.988 where: short stacking energy: -47.694 Base-Backbone interact. energy: -0.115 local terms energy: -64.409788 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -1.761 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -325.122376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.125086 (E_RNA) where: Base-Base interactions energy: -228.538 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.716 local terms energy: -95.870786 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -296.559860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.559860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.576980 (E_RNA) where: Base-Base interactions energy: -200.194 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.762 local terms energy: -95.620938 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -287.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.458480 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.442 local terms energy: -97.463376 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -281.147466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.147466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.147466 (E_RNA) where: Base-Base interactions energy: -189.360 where: short stacking energy: -69.921 Base-Backbone interact. energy: -0.470 local terms energy: -91.317147 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -272.242612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.242612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260124 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -84.292 Base-Backbone interact. energy: -1.685 local terms energy: -93.152935 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -233.201775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.231524 (E_RNA) where: Base-Base interactions energy: -154.729 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.113 local terms energy: -78.389624 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -197.124983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.124983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141356 (E_RNA) where: Base-Base interactions energy: -120.328 where: short stacking energy: -58.889 Base-Backbone interact. energy: 0.020 local terms energy: -76.833580 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.016 (S_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: 239 Temperature: 1.250000 Total energy: -160.091832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.129485 (E_RNA) where: Base-Base interactions energy: -95.167 where: short stacking energy: -56.187 Base-Backbone interact. energy: -1.243 local terms energy: -63.720053 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -172.080212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.080212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.247295 (E_RNA) where: Base-Base interactions energy: -93.651 where: short stacking energy: -51.728 Base-Backbone interact. energy: 0.826 local terms energy: -79.421558 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -157.301076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.301076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.388023 (E_RNA) where: Base-Base interactions energy: -88.005 where: short stacking energy: -44.996 Base-Backbone interact. energy: 1.897 local terms energy: -71.280039 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -326.732828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.752907 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.641 local terms energy: -98.352805 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -291.127395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.179033 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.414 local terms energy: -98.232159 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -293.508182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.508182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556241 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -85.346 Base-Backbone interact. energy: 1.437 local terms energy: -102.321901 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -282.247910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.285147 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.212 local terms energy: -92.101118 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.037 (S_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: -272.493417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.493417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606534 (E_RNA) where: Base-Base interactions energy: -172.660 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.258 local terms energy: -99.689210 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.113 (S_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: 240 Temperature: 1.150000 Total energy: -211.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.098859 (E_RNA) where: Base-Base interactions energy: -127.367 where: short stacking energy: -42.341 Base-Backbone interact. energy: -0.220 local terms energy: -84.511055 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.172 (S_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: 240 Temperature: 1.200000 Total energy: -167.959437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.959437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.074035 (E_RNA) where: Base-Base interactions energy: -97.464 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.395 local terms energy: -70.215211 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.115 (S_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: 240 Temperature: 1.250000 Total energy: -184.820946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.820946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.019571 (E_RNA) where: Base-Base interactions energy: -108.544 where: short stacking energy: -51.528 Base-Backbone interact. energy: -0.017 local terms energy: -76.459211 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.199 (S_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: 240 Temperature: 1.300000 Total energy: -149.482752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.482752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.684712 (E_RNA) where: Base-Base interactions energy: -92.130 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.467 local terms energy: -57.087501 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -153.810418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.899674 (E_RNA) where: Base-Base interactions energy: -82.479 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.367 local terms energy: -71.053478 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -325.877468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170845 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.411 local terms energy: -95.477689 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.293 (S_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: 241 Temperature: 0.950000 Total energy: -293.917117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.917117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.917117 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -78.095 Base-Backbone interact. energy: -1.869 local terms energy: -92.784325 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -21.282 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: 241 Temperature: 1.000000 Total energy: -292.306911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.306911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474480 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.152 local terms energy: -96.410228 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.168 (S_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: -281.978277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.978277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.019898 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -80.930 Base-Backbone interact. energy: 0.335 local terms energy: -100.236196 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -280.783037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.793401 (E_RNA) where: Base-Base interactions energy: -190.984 where: short stacking energy: -86.114 Base-Backbone interact. energy: 1.179 local terms energy: -90.988927 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.010 (S_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: 241 Temperature: 1.150000 Total energy: -187.344585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344585 (E_RNA) where: Base-Base interactions energy: -102.941 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.090 local terms energy: -84.313887 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -166.103891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599587 (E_RNA) where: Base-Base interactions energy: -94.656 where: short stacking energy: -39.114 Base-Backbone interact. energy: 0.635 local terms energy: -72.577736 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.496 (S_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: 241 Temperature: 1.250000 Total energy: -168.915762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.915762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.924923 (E_RNA) where: Base-Base interactions energy: -98.148 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.070 local terms energy: -70.706569 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.009 (S_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: 241 Temperature: 1.300000 Total energy: -157.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.694852 (E_RNA) where: Base-Base interactions energy: -85.829 where: short stacking energy: -52.675 Base-Backbone interact. energy: 2.729 local terms energy: -74.594228 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.713175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.735539 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.222 local terms energy: -75.449555 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.022 (S_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: 242 Temperature: 0.900000 Total energy: -307.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.409405 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.202 local terms energy: -109.278943 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.168 (S_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: 242 Temperature: 0.950000 Total energy: -323.653997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656300 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.741 local terms energy: -96.561310 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -281.806787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.806787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.806787 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -75.252 Base-Backbone interact. energy: -1.263 local terms energy: -97.876010 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -18.482 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: 242 Temperature: 1.050000 Total energy: -283.954839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.954839 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.183 local terms energy: -90.828221 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -21.625 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -266.207784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.476764 (E_RNA) where: Base-Base interactions energy: -175.996 where: short stacking energy: -76.305 Base-Backbone interact. energy: 0.682 local terms energy: -91.163397 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.269 (S_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: 242 Temperature: 1.150000 Total energy: -181.293997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.293997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.331381 (E_RNA) where: Base-Base interactions energy: -99.927 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.185 local terms energy: -81.219577 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -210.792173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.792173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.846545 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.495 local terms energy: -79.726955 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -163.085235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.085235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.092909 (E_RNA) where: Base-Base interactions energy: -94.214 where: short stacking energy: -52.650 Base-Backbone interact. energy: 0.172 local terms energy: -69.051178 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -154.831441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.831441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.886426 (E_RNA) where: Base-Base interactions energy: -89.511 where: short stacking energy: -46.423 Base-Backbone interact. energy: 0.512 local terms energy: -65.887092 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -143.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.138982 (E_RNA) where: Base-Base interactions energy: -79.383 where: short stacking energy: -41.359 Base-Backbone interact. energy: 0.048 local terms energy: -64.804420 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.612 (S_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: 243 Temperature: 0.900000 Total energy: -309.169774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.169774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.169774 (E_RNA) where: Base-Base interactions energy: -204.686 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.457 local terms energy: -104.026891 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -26.752 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -315.175485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.175485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.535071 (E_RNA) where: Base-Base interactions energy: -221.568 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.189 local terms energy: -93.778083 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. 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: -280.906746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.906746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.929150 (E_RNA) where: Base-Base interactions energy: -176.850 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.481 local terms energy: -103.598081 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -274.983460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.315661 (E_RNA) where: Base-Base interactions energy: -181.996 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.294 local terms energy: -93.025883 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -251.138635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.138635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.141714 (E_RNA) where: Base-Base interactions energy: -163.498 where: short stacking energy: -61.229 Base-Backbone interact. energy: 0.348 local terms energy: -87.991717 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -221.056233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.529429 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -57.494 Base-Backbone interact. energy: 0.659 local terms energy: -92.527175 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.473 (S_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: -232.099975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.099975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198305 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.047 local terms energy: -94.002345 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.098 (S_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: -169.167069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.167069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.167069 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.275 local terms energy: -78.230853 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -14.775 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -163.099277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.099277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.311166 (E_RNA) where: Base-Base interactions energy: -105.397 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.394 local terms energy: -57.519472 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -154.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.158939 (E_RNA) where: Base-Base interactions energy: -74.758 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.077 local terms energy: -79.324049 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -319.485528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.485528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.723428 (E_RNA) where: Base-Base interactions energy: -221.474 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.577 local terms energy: -97.672580 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -305.054497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054497 (E_RNA) where: Base-Base interactions energy: -207.946 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.239 local terms energy: -96.869918 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -26.268 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: 244 Temperature: 1.000000 Total energy: -293.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375494 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -75.098 Base-Backbone interact. energy: -1.149 local terms energy: -94.739459 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -18.091 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -271.822605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.822605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.823562 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.416 local terms energy: -93.377915 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.001 (S_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: 244 Temperature: 1.100000 Total energy: -272.723862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.723862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.763827 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.171 local terms energy: -87.570268 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.040 (S_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: 244 Temperature: 1.150000 Total energy: -212.028622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.028622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.047984 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.293 local terms energy: -82.176560 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.019 (S_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: -227.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.579099 (E_RNA) where: Base-Base interactions energy: -149.662 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.293 local terms energy: -77.624684 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.026 (S_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: -163.240177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.240177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.604368 (E_RNA) where: Base-Base interactions energy: -99.913 where: short stacking energy: -39.600 Base-Backbone interact. energy: -0.084 local terms energy: -63.607046 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -2.460 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -170.841318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.841318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841318 (E_RNA) where: Base-Base interactions energy: -105.932 where: short stacking energy: -33.052 Base-Backbone interact. energy: 0.091 local terms energy: -65.000345 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 2.423 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -172.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.805253 (E_RNA) where: Base-Base interactions energy: -93.174 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.615 local terms energy: -79.016137 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -322.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.436048 (E_RNA) where: Base-Base interactions energy: -225.641 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.727 local terms energy: -96.067836 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -296.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.292504 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -75.577 Base-Backbone interact. energy: -1.101 local terms energy: -96.010987 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -288.946580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.946580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.132521 (E_RNA) where: Base-Base interactions energy: -189.931 where: short stacking energy: -82.421 Base-Backbone interact. energy: 0.586 local terms energy: -99.787216 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.186 (S_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: 245 Temperature: 1.050000 Total energy: -314.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018989 (E_RNA) where: Base-Base interactions energy: -212.933 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.191 local terms energy: -100.894603 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -272.776014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.776014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.828455 (E_RNA) where: Base-Base interactions energy: -177.944 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.594 local terms energy: -94.290423 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.052 (S_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: 245 Temperature: 1.150000 Total energy: -227.966993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.979721 (E_RNA) where: Base-Base interactions energy: -142.849 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.717 local terms energy: -84.413592 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.013 (S_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: 245 Temperature: 1.200000 Total energy: -181.005924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.171454 (E_RNA) where: Base-Base interactions energy: -105.728 where: short stacking energy: -48.264 Base-Backbone interact. energy: 1.778 local terms energy: -77.221438 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.166 (S_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: 245 Temperature: 1.250000 Total energy: -189.884945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.884945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.052101 (E_RNA) where: Base-Base interactions energy: -108.265 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.155 local terms energy: -81.632665 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -161.444578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.444578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.623993 (E_RNA) where: Base-Base interactions energy: -81.201 where: short stacking energy: -47.234 Base-Backbone interact. energy: -0.077 local terms energy: -80.346345 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -135.282127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.282127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.551732 (E_RNA) where: Base-Base interactions energy: -69.680 where: short stacking energy: -39.286 Base-Backbone interact. energy: 0.442 local terms energy: -66.313902 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -305.665273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.665273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.084987 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.790 local terms energy: -103.623095 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.420 (S_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: 246 Temperature: 0.950000 Total energy: -318.996694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.996694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.116533 (E_RNA) where: Base-Base interactions energy: -220.681 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.183 local terms energy: -98.252715 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.120 (S_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: 246 Temperature: 1.000000 Total energy: -321.243085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265117 (E_RNA) where: Base-Base interactions energy: -219.576 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.948 local terms energy: -100.740683 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.022 (S_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: -292.520934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.520934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.520934 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.428 local terms energy: -93.963652 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -20.823 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -265.413488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.413488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.431417 (E_RNA) where: Base-Base interactions energy: -175.552 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.444 local terms energy: -89.435751 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.018 (S_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: 246 Temperature: 1.150000 Total energy: -240.481608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.481608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.538207 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -66.581 Base-Backbone interact. energy: -0.213 local terms energy: -83.716883 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.057 (S_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: 246 Temperature: 1.200000 Total energy: -179.571650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.571650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.594645 (E_RNA) where: Base-Base interactions energy: -108.787 where: short stacking energy: -39.165 Base-Backbone interact. energy: -0.657 local terms energy: -70.151431 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.023 (S_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: 246 Temperature: 1.250000 Total energy: -167.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.457518 (E_RNA) where: Base-Base interactions energy: -98.855 where: short stacking energy: -57.744 Base-Backbone interact. energy: 0.334 local terms energy: -68.937001 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.020 (S_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: 246 Temperature: 1.300000 Total energy: -158.240731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.240731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.249142 (E_RNA) where: Base-Base interactions energy: -98.397 where: short stacking energy: -54.435 Base-Backbone interact. energy: -0.721 local terms energy: -59.131196 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -150.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.517559 (E_RNA) where: Base-Base interactions energy: -80.844 where: short stacking energy: -31.050 Base-Backbone interact. energy: 3.253 local terms energy: -72.926131 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -303.393277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.393277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.560177 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -79.533 Base-Backbone interact. energy: 1.267 local terms energy: -98.430692 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.167 (S_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: 247 Temperature: 0.950000 Total energy: -319.167072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.167072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.176279 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -85.790 Base-Backbone interact. energy: -0.413 local terms energy: -100.150924 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -322.969700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.969700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155564 (E_RNA) where: Base-Base interactions energy: -222.496 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.702 local terms energy: -99.957873 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.186 (S_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: -266.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267107 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.642 local terms energy: -99.328157 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -265.459825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.459825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.466710 (E_RNA) where: Base-Base interactions energy: -179.927 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.155 local terms energy: -85.384985 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.007 (S_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: 247 Temperature: 1.150000 Total energy: -275.421993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.421993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430349 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -83.740 Base-Backbone interact. energy: -1.085 local terms energy: -94.707692 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -188.206903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.206903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.244044 (E_RNA) where: Base-Base interactions energy: -109.538 where: short stacking energy: -67.008 Base-Backbone interact. energy: -0.216 local terms energy: -78.490324 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.037 (S_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: 247 Temperature: 1.250000 Total energy: -169.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.633283 (E_RNA) where: Base-Base interactions energy: -92.419 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.460 local terms energy: -76.754594 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.016 (S_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: -158.942349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.942349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.989917 (E_RNA) where: Base-Base interactions energy: -91.268 where: short stacking energy: -54.249 Base-Backbone interact. energy: -0.226 local terms energy: -67.495620 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: 3.391 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -144.923247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.923247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.932035 (E_RNA) where: Base-Base interactions energy: -83.391 where: short stacking energy: -46.939 Base-Backbone interact. energy: -1.520 local terms energy: -60.020751 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -320.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167696 (E_RNA) where: Base-Base interactions energy: -217.574 where: short stacking energy: -79.899 Base-Backbone interact. energy: -1.267 local terms energy: -101.326386 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -301.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.154637 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -86.716 Base-Backbone interact. energy: 0.125 local terms energy: -94.239990 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -314.162071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.162071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.162071 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.367 local terms energy: -104.550348 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -290.880251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.880251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.880251 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.513 local terms energy: -92.725056 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -20.710 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -277.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.749419 (E_RNA) where: Base-Base interactions energy: -181.402 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.254 local terms energy: -96.093412 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.079 (S_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: 248 Temperature: 1.150000 Total energy: -254.236908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.236908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.236908 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.698 local terms energy: -92.345520 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -18.666 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -166.919151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.060008 (E_RNA) where: Base-Base interactions energy: -83.221 where: short stacking energy: -49.379 Base-Backbone interact. energy: -0.525 local terms energy: -83.314331 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -165.426709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.619650 (E_RNA) where: Base-Base interactions energy: -88.527 where: short stacking energy: -53.175 Base-Backbone interact. energy: -0.128 local terms energy: -76.965073 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.193 (S_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: 248 Temperature: 1.300000 Total energy: -160.134092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.134092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.139241 (E_RNA) where: Base-Base interactions energy: -79.024 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.375 local terms energy: -80.740427 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.005 (S_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: -147.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.529268 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.415 local terms energy: -66.141547 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -325.715886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.715886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.715886 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -80.982 Base-Backbone interact. energy: 1.642 local terms energy: -89.376070 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -22.724 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -315.537138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.537138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730191 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -81.338 Base-Backbone interact. energy: -1.122 local terms energy: -92.590395 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -292.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884768 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -79.063 Base-Backbone interact. energy: 0.423 local terms energy: -91.660359 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.008 (S_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: 249 Temperature: 1.050000 Total energy: -291.879027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.879027 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -88.819 Base-Backbone interact. energy: 1.119 local terms energy: -99.338026 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -26.475 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: 249 Temperature: 1.100000 Total energy: -276.381415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.510581 (E_RNA) where: Base-Base interactions energy: -180.737 where: short stacking energy: -85.128 Base-Backbone interact. energy: 0.316 local terms energy: -96.089111 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.129 (S_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: 249 Temperature: 1.150000 Total energy: -269.896405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.896405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253839 (E_RNA) where: Base-Base interactions energy: -180.510 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.345 local terms energy: -89.398081 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.357 (S_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: 249 Temperature: 1.200000 Total energy: -178.108137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.108137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.133383 (E_RNA) where: Base-Base interactions energy: -102.187 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.728 local terms energy: -75.217898 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.025 (S_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: 249 Temperature: 1.250000 Total energy: -164.588890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.588890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.679075 (E_RNA) where: Base-Base interactions energy: -89.959 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.246 local terms energy: -74.474074 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.090 (S_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: 249 Temperature: 1.300000 Total energy: -158.798625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.798625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.798625 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.113 local terms energy: -67.186209 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -152.280156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.280156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926342 (E_RNA) where: Base-Base interactions energy: -88.176 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.144 local terms energy: -64.606524 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.646 (S_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: 250 Temperature: 0.900000 Total energy: -326.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.837890 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.520 local terms energy: -96.475744 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.002 (S_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: 250 Temperature: 0.950000 Total energy: -296.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.600742 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.538 local terms energy: -92.592967 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.103 (S_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: 250 Temperature: 1.000000 Total energy: -299.820249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.186164 (E_RNA) where: Base-Base interactions energy: -188.208 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.073 local terms energy: -111.904918 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -282.330064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.330064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330064 (E_RNA) where: Base-Base interactions energy: -199.483 where: short stacking energy: -68.510 Base-Backbone interact. energy: 1.040 local terms energy: -83.887431 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -12.536 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: 250 Temperature: 1.100000 Total energy: -271.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.708398 (E_RNA) where: Base-Base interactions energy: -178.274 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.270 local terms energy: -93.164140 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.032 (S_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: 250 Temperature: 1.150000 Total energy: -276.409321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.409321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455998 (E_RNA) where: Base-Base interactions energy: -183.273 where: short stacking energy: -76.310 Base-Backbone interact. energy: -0.238 local terms energy: -92.945000 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.047 (S_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: 250 Temperature: 1.200000 Total energy: -192.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.915183 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -72.659 Base-Backbone interact. energy: 0.132 local terms energy: -74.539275 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.256 (S_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: 250 Temperature: 1.250000 Total energy: -190.368459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214106 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.194 local terms energy: -84.015659 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.846 (S_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: -163.509883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.585302 (E_RNA) where: Base-Base interactions energy: -93.549 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.227 local terms energy: -69.809954 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -151.968972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.968972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.004941 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.015 local terms energy: -76.311712 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.036 (S_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: 251 Temperature: 0.900000 Total energy: -326.485667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.485667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.485667 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.802 local terms energy: -96.982321 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -21.542 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: 251 Temperature: 0.950000 Total energy: -299.525763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.525763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539677 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -93.413 Base-Backbone interact. energy: 1.771 local terms energy: -100.401756 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.014 (S_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: 251 Temperature: 1.000000 Total energy: -307.946449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.946449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.995576 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -83.282 Base-Backbone interact. energy: -0.471 local terms energy: -93.066999 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -287.492308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511314 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -73.014 Base-Backbone interact. energy: 0.288 local terms energy: -97.835859 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -275.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.424927 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -76.918 Base-Backbone interact. energy: 0.191 local terms energy: -92.329200 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.282 (S_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: 251 Temperature: 1.150000 Total energy: -268.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.307449 (E_RNA) where: Base-Base interactions energy: -175.019 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.692 local terms energy: -92.596085 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.094 (S_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: -158.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.420942 (E_RNA) where: Base-Base interactions energy: -79.754 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.316 local terms energy: -78.351096 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.276 (S_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: 251 Temperature: 1.250000 Total energy: -165.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.450583 (E_RNA) where: Base-Base interactions energy: -89.249 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.186 local terms energy: -76.015519 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.387 (S_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: 251 Temperature: 1.300000 Total energy: -174.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.988745 (E_RNA) where: Base-Base interactions energy: -102.984 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.331 local terms energy: -71.673897 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.730085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.742850 (E_RNA) where: Base-Base interactions energy: -89.808 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.538 local terms energy: -60.397247 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.013 (S_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: 252 Temperature: 0.900000 Total energy: -319.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234386 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.340 local terms energy: -100.311243 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.030 (S_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: 252 Temperature: 0.950000 Total energy: -287.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.831027 (E_RNA) where: Base-Base interactions energy: -184.238 where: short stacking energy: -78.701 Base-Backbone interact. energy: -0.410 local terms energy: -103.182792 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -23.363 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -318.239902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.239902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339103 (E_RNA) where: Base-Base interactions energy: -213.504 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.371 local terms energy: -104.463911 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.099 (S_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: 252 Temperature: 1.050000 Total energy: -277.439555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.471732 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -77.456 Base-Backbone interact. energy: 0.188 local terms energy: -91.981215 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -264.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.258100 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -67.590 Base-Backbone interact. energy: -1.066 local terms energy: -82.398377 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.106 (S_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: 252 Temperature: 1.150000 Total energy: -264.861395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911517 (E_RNA) where: Base-Base interactions energy: -181.457 where: short stacking energy: -79.778 Base-Backbone interact. energy: 0.766 local terms energy: -84.220180 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.050 (S_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: -162.559876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.559876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.559876 (E_RNA) where: Base-Base interactions energy: -86.088 where: short stacking energy: -45.051 Base-Backbone interact. energy: 1.180 local terms energy: -77.651244 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -7.368 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: 252 Temperature: 1.250000 Total energy: -166.472645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.472645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.581324 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -58.081 Base-Backbone interact. energy: 2.096 local terms energy: -79.835730 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -155.241440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.241440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.345400 (E_RNA) where: Base-Base interactions energy: -81.787 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.419 local terms energy: -73.139303 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.104 (S_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: 252 Temperature: 1.350000 Total energy: -142.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.329434 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.121 local terms energy: -66.679907 where: bonds (distance) C4'-P energy: -7.496 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.914 (S_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: 253 Temperature: 0.900000 Total energy: -316.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.741549 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -84.325 Base-Backbone interact. energy: 0.448 local terms energy: -95.275414 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.072 (S_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: 253 Temperature: 0.950000 Total energy: -318.802654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.802654 (E_RNA) where: Base-Base interactions energy: -228.344 where: short stacking energy: -76.467 Base-Backbone interact. energy: 0.460 local terms energy: -90.918936 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.400 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -281.607857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.721084 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.920 local terms energy: -90.744283 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.113 (S_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: 253 Temperature: 1.050000 Total energy: -279.586278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.586278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692567 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -78.624 Base-Backbone interact. energy: -0.884 local terms energy: -96.584085 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -278.259131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.259131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.259131 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.179 local terms energy: -91.486879 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -22.900 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -273.037969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054562 (E_RNA) where: Base-Base interactions energy: -190.753 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.302 local terms energy: -82.000250 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.017 (S_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: -182.293967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.293967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.367895 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -53.850 Base-Backbone interact. energy: -0.166 local terms energy: -85.761383 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -159.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.802353 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -46.872 Base-Backbone interact. energy: 0.038 local terms energy: -71.331784 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.011 (S_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: -165.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.660490 (E_RNA) where: Base-Base interactions energy: -95.460 where: short stacking energy: -57.639 Base-Backbone interact. energy: 2.643 local terms energy: -72.843815 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.118 (S_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: 253 Temperature: 1.350000 Total energy: -133.535536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.686845 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -33.284 Base-Backbone interact. energy: -0.176 local terms energy: -61.925022 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.151 (S_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: 254 Temperature: 0.900000 Total energy: -317.849191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.855108 (E_RNA) where: Base-Base interactions energy: -224.611 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.657 local terms energy: -92.587028 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.006 (S_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: 254 Temperature: 0.950000 Total energy: -320.937896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.019686 (E_RNA) where: Base-Base interactions energy: -224.000 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.186 local terms energy: -96.833409 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -279.457847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.457847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.600217 (E_RNA) where: Base-Base interactions energy: -179.678 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.742 local terms energy: -99.179606 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.142 (S_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: 254 Temperature: 1.050000 Total energy: -294.015863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.015863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.076970 (E_RNA) where: Base-Base interactions energy: -195.818 where: short stacking energy: -84.727 Base-Backbone interact. energy: -1.561 local terms energy: -96.698008 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -290.209079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.287740 (E_RNA) where: Base-Base interactions energy: -188.300 where: short stacking energy: -83.781 Base-Backbone interact. energy: 0.165 local terms energy: -102.152834 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.079 (S_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: 254 Temperature: 1.150000 Total energy: -268.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731531 (E_RNA) where: Base-Base interactions energy: -173.128 where: short stacking energy: -65.281 Base-Backbone interact. energy: 0.623 local terms energy: -96.226075 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -180.397921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.397921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777774 (E_RNA) where: Base-Base interactions energy: -98.587 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.006 local terms energy: -82.185109 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -159.759814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.759814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.883206 (E_RNA) where: Base-Base interactions energy: -97.848 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.389 local terms energy: -61.646350 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.123 (S_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: 254 Temperature: 1.300000 Total energy: -144.383829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.383829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.497964 (E_RNA) where: Base-Base interactions energy: -80.564 where: short stacking energy: -43.913 Base-Backbone interact. energy: 0.351 local terms energy: -64.285525 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.114 (S_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: -144.266265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.266265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.334779 (E_RNA) where: Base-Base interactions energy: -93.055 where: short stacking energy: -42.199 Base-Backbone interact. energy: -0.200 local terms energy: -51.079970 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.069 (S_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: 255 Temperature: 0.900000 Total energy: -325.697043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.720701 (E_RNA) where: Base-Base interactions energy: -233.070 where: short stacking energy: -84.147 Base-Backbone interact. energy: 0.395 local terms energy: -93.045534 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.024 (S_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: 255 Temperature: 0.950000 Total energy: -321.180427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.180427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.211803 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.359 local terms energy: -96.266686 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -271.931572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.931572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.973157 (E_RNA) where: Base-Base interactions energy: -176.979 where: short stacking energy: -87.587 Base-Backbone interact. energy: 0.917 local terms energy: -95.910619 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -288.510954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.510954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629196 (E_RNA) where: Base-Base interactions energy: -192.759 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.833 local terms energy: -95.037371 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.118 (S_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: 255 Temperature: 1.100000 Total energy: -272.266806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.548234 (E_RNA) where: Base-Base interactions energy: -182.039 where: short stacking energy: -80.016 Base-Backbone interact. energy: -1.030 local terms energy: -89.479529 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.281 (S_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: 255 Temperature: 1.150000 Total energy: -261.405417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.405417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.405417 (E_RNA) where: Base-Base interactions energy: -177.918 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.255 local terms energy: -83.232903 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -178.320950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.320950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344291 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.215 local terms energy: -86.162897 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.023 (S_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: 255 Temperature: 1.250000 Total energy: -171.184055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.184055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.240315 (E_RNA) where: Base-Base interactions energy: -88.096 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.098 local terms energy: -83.046668 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 0.056 (S_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: 255 Temperature: 1.300000 Total energy: -152.639497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.639497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.659248 (E_RNA) where: Base-Base interactions energy: -84.027 where: short stacking energy: -39.185 Base-Backbone interact. energy: 0.657 local terms energy: -69.288791 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.020 (S_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: -154.764881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.764881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.772745 (E_RNA) where: Base-Base interactions energy: -82.911 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.358 local terms energy: -71.504226 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -323.579543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.596591 (E_RNA) where: Base-Base interactions energy: -223.626 where: short stacking energy: -74.099 Base-Backbone interact. energy: -1.167 local terms energy: -98.803320 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.017 (S_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: 256 Temperature: 0.950000 Total energy: -325.608331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.608331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753383 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.623 local terms energy: -105.861427 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -292.453150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.818793 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.710 local terms energy: -92.128273 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.366 (S_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: 256 Temperature: 1.050000 Total energy: -271.890899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.890899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890899 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.692 local terms energy: -95.208845 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -25.790 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: 256 Temperature: 1.100000 Total energy: -268.744798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.744798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.795740 (E_RNA) where: Base-Base interactions energy: -175.325 where: short stacking energy: -74.314 Base-Backbone interact. energy: 0.279 local terms energy: -93.749744 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.051 (S_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: -267.277344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.277344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.279377 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.142 local terms energy: -89.099767 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.002 (S_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: -166.375079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.375079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.781718 (E_RNA) where: Base-Base interactions energy: -89.340 where: short stacking energy: -49.695 Base-Backbone interact. energy: 0.262 local terms energy: -77.703753 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -155.271156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.271751 (E_RNA) where: Base-Base interactions energy: -87.962 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.111 local terms energy: -67.198812 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.001 (S_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: -164.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.460616 (E_RNA) where: Base-Base interactions energy: -87.141 where: short stacking energy: -43.330 Base-Backbone interact. energy: 2.118 local terms energy: -79.437820 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.320 (S_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: 256 Temperature: 1.350000 Total energy: -149.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.278092 (E_RNA) where: Base-Base interactions energy: -88.537 where: short stacking energy: -41.754 Base-Backbone interact. energy: 0.107 local terms energy: -60.847689 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -325.690500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.906348 (E_RNA) where: Base-Base interactions energy: -224.692 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.771 local terms energy: -100.444010 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.216 (S_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: 257 Temperature: 0.950000 Total energy: -324.080606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.333823 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -76.704 Base-Backbone interact. energy: -1.614 local terms energy: -99.545014 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -295.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433207 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.300 local terms energy: -98.233028 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -272.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622635 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.375 local terms energy: -88.901467 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -18.024 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -267.174225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.174225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.346585 (E_RNA) where: Base-Base interactions energy: -162.958 where: short stacking energy: -68.183 Base-Backbone interact. energy: 0.028 local terms energy: -104.417102 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.172 (S_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: -266.910846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.910846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928386 (E_RNA) where: Base-Base interactions energy: -189.475 where: short stacking energy: -89.618 Base-Backbone interact. energy: 0.775 local terms energy: -78.228219 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.018 (S_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: -181.544938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.544938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.550098 (E_RNA) where: Base-Base interactions energy: -104.081 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.172 local terms energy: -77.296945 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.005 (S_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: -167.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.339270 (E_RNA) where: Base-Base interactions energy: -91.476 where: short stacking energy: -46.157 Base-Backbone interact. energy: 0.851 local terms energy: -76.714866 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -164.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.243599 (E_RNA) where: Base-Base interactions energy: -98.462 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.610 local terms energy: -65.171661 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.016 (S_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: 257 Temperature: 1.350000 Total energy: -161.058317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.058317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.123412 (E_RNA) where: Base-Base interactions energy: -75.811 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.161 local terms energy: -85.151118 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.065 (S_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: 258 Temperature: 0.900000 Total energy: -320.941493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.941493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941493 (E_RNA) where: Base-Base interactions energy: -226.138 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.799 local terms energy: -94.004478 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -18.592 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -330.524041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553137 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -87.443 Base-Backbone interact. energy: -1.131 local terms energy: -97.237029 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -290.587971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.587971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.619876 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.162 local terms energy: -99.045616 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.032 (S_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: 258 Temperature: 1.050000 Total energy: -279.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159226 (E_RNA) where: Base-Base interactions energy: -188.481 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.415 local terms energy: -90.263585 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.074 (S_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: -268.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.747466 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.041 local terms energy: -93.829436 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -19.054 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -278.912744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.137742 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -79.751 Base-Backbone interact. energy: -2.120 local terms energy: -90.189823 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.225 (S_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: -187.614964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.614964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.630658 (E_RNA) where: Base-Base interactions energy: -106.914 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.273 local terms energy: -80.443239 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.016 (S_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: -167.148398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.148398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.148398 (E_RNA) where: Base-Base interactions energy: -90.859 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.041 local terms energy: -76.247917 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -10.549 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: 258 Temperature: 1.300000 Total energy: -149.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.871057 (E_RNA) where: Base-Base interactions energy: -83.014 where: short stacking energy: -46.344 Base-Backbone interact. energy: 0.288 local terms energy: -67.144313 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -156.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.800476 (E_RNA) where: Base-Base interactions energy: -86.649 where: short stacking energy: -47.186 Base-Backbone interact. energy: 0.082 local terms energy: -70.233192 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.588 (S_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: 259 Temperature: 0.900000 Total energy: -331.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.728322 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -80.843 Base-Backbone interact. energy: -1.100 local terms energy: -94.947384 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -20.887 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -288.673764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.791608 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.397 local terms energy: -94.478548 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -308.846525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.846525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.876277 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.357 local terms energy: -99.826081 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.030 (S_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: 259 Temperature: 1.050000 Total energy: -268.452693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.452693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.713315 (E_RNA) where: Base-Base interactions energy: -175.266 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.229 local terms energy: -93.217399 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -283.110410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.110410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.123761 (E_RNA) where: Base-Base interactions energy: -191.538 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.195 local terms energy: -91.390015 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.013 (S_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: -267.833866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.025121 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -71.086 Base-Backbone interact. energy: -1.380 local terms energy: -85.250704 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.191 (S_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: -184.154634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.154634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.373062 (E_RNA) where: Base-Base interactions energy: -102.769 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.066 local terms energy: -81.537452 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.218 (S_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: 259 Temperature: 1.250000 Total energy: -156.779970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.779970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.104203 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -43.902 Base-Backbone interact. energy: -0.180 local terms energy: -81.661241 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.324 (S_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: 259 Temperature: 1.300000 Total energy: -157.140930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.140930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.399282 (E_RNA) where: Base-Base interactions energy: -80.265 where: short stacking energy: -48.167 Base-Backbone interact. energy: 0.020 local terms energy: -77.154542 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -170.305846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305846 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.058 local terms energy: -73.614011 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -3.385 tors. eta vs tors. theta energy: -9.927 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -321.384912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.384912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.455834 (E_RNA) where: Base-Base interactions energy: -232.431 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.228 local terms energy: -88.796767 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -297.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996117 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.417 local terms energy: -102.898830 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -305.643478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.643478 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -84.295 Base-Backbone interact. energy: 4.402 local terms energy: -95.139594 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -21.331 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -270.463957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.463957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.501924 (E_RNA) where: Base-Base interactions energy: -178.032 where: short stacking energy: -74.440 Base-Backbone interact. energy: -3.061 local terms energy: -89.408747 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.038 (S_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: 260 Temperature: 1.100000 Total energy: -276.863242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.863242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377621 (E_RNA) where: Base-Base interactions energy: -181.359 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.204 local terms energy: -95.814710 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -276.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740329 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -76.542 Base-Backbone interact. energy: -0.447 local terms energy: -101.025530 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.154 (S_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: 260 Temperature: 1.200000 Total energy: -158.177637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.177637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.213711 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.138 local terms energy: -79.796573 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -171.418555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.418555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.436398 (E_RNA) where: Base-Base interactions energy: -94.156 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.298 local terms energy: -76.982500 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.018 (S_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: 260 Temperature: 1.300000 Total energy: -158.684164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.684164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.690958 (E_RNA) where: Base-Base interactions energy: -83.950 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.039 local terms energy: -74.701761 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -151.504310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.504310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582159 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.283 local terms energy: -72.045921 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.078 (S_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: 261 Temperature: 0.900000 Total energy: -314.298199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.388098 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -79.216 Base-Backbone interact. energy: 0.326 local terms energy: -99.088883 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -320.163209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.163209 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -82.652 Base-Backbone interact. energy: 0.756 local terms energy: -101.537053 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -25.064 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -292.288165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400484 (E_RNA) where: Base-Base interactions energy: -192.379 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.463 local terms energy: -99.559073 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.112 (S_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: 261 Temperature: 1.050000 Total energy: -280.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.507595 (E_RNA) where: Base-Base interactions energy: -190.986 where: short stacking energy: -82.951 Base-Backbone interact. energy: -1.397 local terms energy: -88.125008 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.013 (S_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: 261 Temperature: 1.100000 Total energy: -265.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.620532 (E_RNA) where: Base-Base interactions energy: -173.691 where: short stacking energy: -74.577 Base-Backbone interact. energy: 1.051 local terms energy: -92.979758 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.912 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -278.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593883 (E_RNA) where: Base-Base interactions energy: -188.747 where: short stacking energy: -75.123 Base-Backbone interact. energy: -0.368 local terms energy: -89.479163 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.007 (S_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: 261 Temperature: 1.200000 Total energy: -176.578609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.578609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132265 (E_RNA) where: Base-Base interactions energy: -101.728 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.011 local terms energy: -75.393611 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.554 (S_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: -169.541983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.541983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.710221 (E_RNA) where: Base-Base interactions energy: -91.656 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.215 local terms energy: -77.839820 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -154.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.162238 (E_RNA) where: Base-Base interactions energy: -84.019 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.682 local terms energy: -70.461339 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -151.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.522900 (E_RNA) where: Base-Base interactions energy: -77.564 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.099 local terms energy: -73.859817 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -333.032966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040425 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.009 local terms energy: -101.388579 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.007 (S_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: 262 Temperature: 0.950000 Total energy: -324.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280018 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -83.213 Base-Backbone interact. energy: 0.018 local terms energy: -101.859113 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.030 (S_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: 262 Temperature: 1.000000 Total energy: -283.990586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.990586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251697 (E_RNA) where: Base-Base interactions energy: -178.920 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.443 local terms energy: -104.888547 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -276.034246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.034246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.453957 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.332 local terms energy: -99.349126 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.420 (S_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: 262 Temperature: 1.100000 Total energy: -277.262555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.262555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.262555 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -78.194 Base-Backbone interact. energy: 1.217 local terms energy: -90.429987 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -21.578 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -258.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.327009 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.084 local terms energy: -92.193807 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.068 (S_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: 262 Temperature: 1.200000 Total energy: -171.254236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.254236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.516742 (E_RNA) where: Base-Base interactions energy: -94.372 where: short stacking energy: -59.516 Base-Backbone interact. energy: -0.154 local terms energy: -76.990377 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.263 (S_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: 262 Temperature: 1.250000 Total energy: -173.373730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.373730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.483429 (E_RNA) where: Base-Base interactions energy: -100.215 where: short stacking energy: -46.138 Base-Backbone interact. energy: -0.717 local terms energy: -72.551288 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -173.138549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.138549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.274745 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.008 local terms energy: -80.719824 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.136 (S_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: 262 Temperature: 1.350000 Total energy: -159.309877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.309877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.313388 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -47.368 Base-Backbone interact. energy: 0.172 local terms energy: -71.405540 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -323.340524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.340524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.340524 (E_RNA) where: Base-Base interactions energy: -226.211 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.616 local terms energy: -96.513248 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -322.324978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.324978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.353833 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.717 local terms energy: -93.640731 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.029 (S_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: 263 Temperature: 1.000000 Total energy: -292.383437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.810194 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -94.018 Base-Backbone interact. energy: 0.673 local terms energy: -94.286652 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.427 (S_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: 263 Temperature: 1.050000 Total energy: -286.500792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.500792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.500792 (E_RNA) where: Base-Base interactions energy: -191.272 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.300 local terms energy: -94.928890 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -19.917 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -269.709795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.709795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726415 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.409 local terms energy: -102.779606 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.017 (S_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: 263 Temperature: 1.150000 Total energy: -266.696587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.775106 (E_RNA) where: Base-Base interactions energy: -171.646 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.950 local terms energy: -94.179463 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.079 (S_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: 263 Temperature: 1.200000 Total energy: -182.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.518576 (E_RNA) where: Base-Base interactions energy: -103.812 where: short stacking energy: -63.542 Base-Backbone interact. energy: 0.639 local terms energy: -79.345889 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.019 (S_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: 263 Temperature: 1.250000 Total energy: -172.768821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.768821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962629 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -40.672 Base-Backbone interact. energy: 0.095 local terms energy: -79.415483 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.194 (S_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: 263 Temperature: 1.300000 Total energy: -174.693474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.693474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.758755 (E_RNA) where: Base-Base interactions energy: -97.412 where: short stacking energy: -36.223 Base-Backbone interact. energy: 1.899 local terms energy: -79.245681 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.065 (S_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: 263 Temperature: 1.350000 Total energy: -153.347604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.347604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.347604 (E_RNA) where: Base-Base interactions energy: -90.555 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.142 local terms energy: -62.650435 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -6.758 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -326.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561762 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -84.124 Base-Backbone interact. energy: -1.022 local terms energy: -100.949280 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -22.500 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -311.070386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.070386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.132659 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.385 local terms energy: -100.353527 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.062 (S_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: 264 Temperature: 1.000000 Total energy: -296.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.669123 (E_RNA) where: Base-Base interactions energy: -195.351 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.197 local terms energy: -101.121254 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.007 (S_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: 264 Temperature: 1.050000 Total energy: -280.917926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.917926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.917926 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.438 local terms energy: -79.505685 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -21.590 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -253.080205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080205 (E_RNA) where: Base-Base interactions energy: -164.036 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.388 local terms energy: -88.656718 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -256.346530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.346530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.659660 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.508 local terms energy: -91.296723 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.313 (S_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: 264 Temperature: 1.200000 Total energy: -173.070456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.187182 (E_RNA) where: Base-Base interactions energy: -103.851 where: short stacking energy: -62.965 Base-Backbone interact. energy: 0.113 local terms energy: -69.449059 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.117 (S_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: 264 Temperature: 1.250000 Total energy: -157.873303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.873303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.892783 (E_RNA) where: Base-Base interactions energy: -88.282 where: short stacking energy: -47.006 Base-Backbone interact. energy: 1.554 local terms energy: -71.164769 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -156.776369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.776369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.925496 (E_RNA) where: Base-Base interactions energy: -88.059 where: short stacking energy: -46.843 Base-Backbone interact. energy: -0.010 local terms energy: -68.856265 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.149 (S_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: 264 Temperature: 1.350000 Total energy: -145.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.522882 (E_RNA) where: Base-Base interactions energy: -80.413 where: short stacking energy: -42.341 Base-Backbone interact. energy: 0.252 local terms energy: -65.361042 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.157 (S_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: 265 Temperature: 0.900000 Total energy: -330.014005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.014005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.014005 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.429 local terms energy: -93.984805 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.099 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -296.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592609 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.173 local terms energy: -108.926952 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -301.684691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.684691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.834374 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.594 local terms energy: -93.996864 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.150 (S_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: 265 Temperature: 1.050000 Total energy: -262.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.801681 (E_RNA) where: Base-Base interactions energy: -178.592 where: short stacking energy: -77.952 Base-Backbone interact. energy: -1.183 local terms energy: -83.026118 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -19.241 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: 265 Temperature: 1.100000 Total energy: -275.458540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.458540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656876 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -76.281 Base-Backbone interact. energy: 0.066 local terms energy: -89.179738 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -246.880316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.880316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.960164 (E_RNA) where: Base-Base interactions energy: -161.199 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.384 local terms energy: -85.377138 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.080 (S_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: 265 Temperature: 1.200000 Total energy: -184.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.693992 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -53.681 Base-Backbone interact. energy: -0.072 local terms energy: -69.232891 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.090 (S_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: 265 Temperature: 1.250000 Total energy: -162.593441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.593441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.623320 (E_RNA) where: Base-Base interactions energy: -85.395 where: short stacking energy: -44.482 Base-Backbone interact. energy: -2.126 local terms energy: -75.102390 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.030 (S_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: 265 Temperature: 1.300000 Total energy: -159.862893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.862893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.925890 (E_RNA) where: Base-Base interactions energy: -97.879 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.049 local terms energy: -61.997694 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.063 (S_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: 265 Temperature: 1.350000 Total energy: -147.562724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.562724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.562724 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.493 local terms energy: -64.545226 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -6.053 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -321.411885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.411885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.411885 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.914 local terms energy: -96.949590 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.327 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -315.176195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176195 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.115 local terms energy: -104.929445 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -30.978 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: 266 Temperature: 1.000000 Total energy: -274.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322584 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -83.500 Base-Backbone interact. energy: -1.139 local terms energy: -101.595066 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -21.599 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -281.763223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.763223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998391 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -79.027 Base-Backbone interact. energy: 0.527 local terms energy: -96.181081 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.235 (S_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: 266 Temperature: 1.100000 Total energy: -278.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576627 (E_RNA) where: Base-Base interactions energy: -193.430 where: short stacking energy: -84.552 Base-Backbone interact. energy: -0.211 local terms energy: -84.935497 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -259.218320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.218320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.244780 (E_RNA) where: Base-Base interactions energy: -180.989 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.374 local terms energy: -77.881723 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.026 (S_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: -171.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.879702 (E_RNA) where: Base-Base interactions energy: -93.838 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.580 local terms energy: -77.461491 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.081 (S_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: 266 Temperature: 1.250000 Total energy: -171.916908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.916908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.998350 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -58.070 Base-Backbone interact. energy: 0.036 local terms energy: -68.000936 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.081 (S_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: 266 Temperature: 1.300000 Total energy: -150.210311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.210311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.593344 (E_RNA) where: Base-Base interactions energy: -75.575 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.203 local terms energy: -74.815709 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -145.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.853644 (E_RNA) where: Base-Base interactions energy: -80.918 where: short stacking energy: -39.837 Base-Backbone interact. energy: 1.235 local terms energy: -66.170506 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -7.710 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -325.826865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.826865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.826865 (E_RNA) where: Base-Base interactions energy: -227.244 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.874 local terms energy: -97.709715 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -21.772 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -309.110049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.110049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146369 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.292 local terms energy: -95.360963 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -263.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783517 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.232 local terms energy: -94.540260 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.087 (S_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: 267 Temperature: 1.050000 Total energy: -280.922251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.922251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.934108 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.544 local terms energy: -79.349278 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.012 (S_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: 267 Temperature: 1.100000 Total energy: -279.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.072702 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.636 local terms energy: -89.137501 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.099 (S_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: 267 Temperature: 1.150000 Total energy: -271.644568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.644568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660545 (E_RNA) where: Base-Base interactions energy: -185.038 where: short stacking energy: -76.835 Base-Backbone interact. energy: -0.804 local terms energy: -85.818297 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.016 (S_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: -192.097097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.097097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330222 (E_RNA) where: Base-Base interactions energy: -120.551 where: short stacking energy: -75.059 Base-Backbone interact. energy: 0.897 local terms energy: -72.676088 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.233 (S_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: 267 Temperature: 1.250000 Total energy: -155.071494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.244564 (E_RNA) where: Base-Base interactions energy: -85.036 where: short stacking energy: -51.016 Base-Backbone interact. energy: -0.302 local terms energy: -69.907037 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -9.608 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.173 (S_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: -169.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.893770 (E_RNA) where: Base-Base interactions energy: -96.750 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.849 local terms energy: -72.294521 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -170.378264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.378264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399180 (E_RNA) where: Base-Base interactions energy: -96.217 where: short stacking energy: -53.820 Base-Backbone interact. energy: 0.964 local terms energy: -75.145812 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.021 (S_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: 268 Temperature: 0.900000 Total energy: -329.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.133857 (E_RNA) where: Base-Base interactions energy: -238.588 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.861 local terms energy: -89.683931 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -22.213 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -317.422524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.626594 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.029 local terms energy: -104.175223 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -283.292194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.292194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.292194 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.208 local terms energy: -93.133960 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -17.354 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -252.358400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.358400 (E_RNA) where: Base-Base interactions energy: -166.813 where: short stacking energy: -78.601 Base-Backbone interact. energy: 0.381 local terms energy: -85.926634 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -18.187 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -271.929340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.929340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.950559 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -73.120 Base-Backbone interact. energy: -0.585 local terms energy: -78.694239 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.021 (S_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: -260.367433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.367433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.444329 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.249 local terms energy: -77.162619 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 1.077 (S_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: -167.318158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.318158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.318158 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.605 local terms energy: -69.839197 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -241.548141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.548141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.548141 (E_RNA) where: Base-Base interactions energy: -152.939 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.186 local terms energy: -88.423354 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -162.030261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.030261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.076271 (E_RNA) where: Base-Base interactions energy: -87.405 where: short stacking energy: -51.474 Base-Backbone interact. energy: 2.194 local terms energy: -76.864352 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -142.768640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.768640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.883784 (E_RNA) where: Base-Base interactions energy: -73.679 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.028 local terms energy: -69.177126 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.115 (S_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: 269 Temperature: 0.900000 Total energy: -329.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.313838 (E_RNA) where: Base-Base interactions energy: -226.998 where: short stacking energy: -85.813 Base-Backbone interact. energy: -0.579 local terms energy: -101.737121 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -23.009 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -321.851557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.867332 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -85.062 Base-Backbone interact. energy: 0.320 local terms energy: -98.449708 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -294.332061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.332061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337405 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.084 local terms energy: -93.504868 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -269.108007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.108007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.128329 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -81.611 Base-Backbone interact. energy: -0.228 local terms energy: -88.498502 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.020 (S_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: -253.743705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.743705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.746141 (E_RNA) where: Base-Base interactions energy: -159.724 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.508 local terms energy: -93.514911 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.002 (S_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: -275.265997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.311452 (E_RNA) where: Base-Base interactions energy: -180.502 where: short stacking energy: -78.118 Base-Backbone interact. energy: 0.598 local terms energy: -95.407208 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.045 (S_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: -176.160136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.160136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.276012 (E_RNA) where: Base-Base interactions energy: -97.781 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.128 local terms energy: -78.367323 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.116 (S_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: 269 Temperature: 1.250000 Total energy: -220.560462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.560462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.705986 (E_RNA) where: Base-Base interactions energy: -138.660 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.677 local terms energy: -81.369059 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.146 (S_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: 269 Temperature: 1.300000 Total energy: -152.478742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.478742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.550644 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -48.189 Base-Backbone interact. energy: 1.678 local terms energy: -73.149277 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -139.594664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.594664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612419 (E_RNA) where: Base-Base interactions energy: -80.954 where: short stacking energy: -45.025 Base-Backbone interact. energy: -0.006 local terms energy: -58.652595 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -334.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.285388 (E_RNA) where: Base-Base interactions energy: -224.693 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.551 local terms energy: -109.041544 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.144 (S_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: 270 Temperature: 0.950000 Total energy: -326.371488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.371488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.371488 (E_RNA) where: Base-Base interactions energy: -227.687 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.353 local terms energy: -98.331112 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -18.106 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -294.712634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.712634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.712634 (E_RNA) where: Base-Base interactions energy: -198.666 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.412 local terms energy: -95.634671 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -24.693 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -281.841626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.841626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.841626 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.472 local terms energy: -90.550892 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -17.907 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -268.600439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.616156 (E_RNA) where: Base-Base interactions energy: -179.242 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.186 local terms energy: -89.188466 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.016 (S_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: -254.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.988403 (E_RNA) where: Base-Base interactions energy: -162.745 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.352 local terms energy: -91.891945 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.161 (S_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: 270 Temperature: 1.200000 Total energy: -239.396100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.396100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.396100 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -73.168 Base-Backbone interact. energy: 0.057 local terms energy: -77.568267 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -18.092 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -172.242542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.242542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.253059 (E_RNA) where: Base-Base interactions energy: -94.054 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.065 local terms energy: -78.133766 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -161.180195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.180195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.180791 (E_RNA) where: Base-Base interactions energy: -92.336 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.246 local terms energy: -68.598639 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.001 (S_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: -147.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.998517 (E_RNA) where: Base-Base interactions energy: -77.282 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.172 local terms energy: -70.544631 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -328.539219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.539219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.539219 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.360 local terms energy: -98.987769 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -305.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.138506 (E_RNA) where: Base-Base interactions energy: -212.431 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.750 local terms energy: -91.957400 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.086 (S_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: 271 Temperature: 1.000000 Total energy: -301.653762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.653762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.946115 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.575 local terms energy: -96.044049 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. 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: -280.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.178815 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.589 local terms energy: -87.342058 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.398 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -267.521800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.521800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.562746 (E_RNA) where: Base-Base interactions energy: -178.915 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.286 local terms energy: -88.361449 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.041 (S_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: -248.288091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.288091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.430561 (E_RNA) where: Base-Base interactions energy: -163.391 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.267 local terms energy: -84.772560 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.142 (S_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: 271 Temperature: 1.200000 Total energy: -242.122569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.122569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.189098 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -65.220 Base-Backbone interact. energy: 2.290 local terms energy: -84.246715 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.067 (S_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: 271 Temperature: 1.250000 Total energy: -171.744005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.744005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.824247 (E_RNA) where: Base-Base interactions energy: -93.641 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.205 local terms energy: -77.978212 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.080 (S_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: 271 Temperature: 1.300000 Total energy: -159.367756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.367756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.415717 (E_RNA) where: Base-Base interactions energy: -91.639 where: short stacking energy: -52.713 Base-Backbone interact. energy: 0.788 local terms energy: -68.564759 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.048 (S_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: -152.718973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.718973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.749884 (E_RNA) where: Base-Base interactions energy: -79.903 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.047 local terms energy: -72.799820 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.031 (S_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: 272 Temperature: 0.900000 Total energy: -318.617253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.617253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.617253 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.979 local terms energy: -96.865850 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -17.262 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -315.995326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.995326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.192063 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.378 local terms energy: -99.916986 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -292.043169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.043169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.486465 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -83.060 Base-Backbone interact. energy: 0.961 local terms energy: -97.289660 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -290.452186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.548164 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.957 local terms energy: -88.235891 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.096 (S_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: -263.995523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.995523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025180 (E_RNA) where: Base-Base interactions energy: -175.186 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.339 local terms energy: -88.499718 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.030 (S_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: -260.636736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.636736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.636736 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.381 local terms energy: -90.816877 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -15.407 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -234.578603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.772294 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -56.070 Base-Backbone interact. energy: -0.273 local terms energy: -79.050742 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.194 (S_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: 272 Temperature: 1.250000 Total energy: -173.700360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.700360 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -55.775 Base-Backbone interact. energy: 0.307 local terms energy: -76.378150 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -11.874 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -171.193407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.193407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.221622 (E_RNA) where: Base-Base interactions energy: -88.447 where: short stacking energy: -45.482 Base-Backbone interact. energy: -0.091 local terms energy: -82.683616 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.028 (S_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: -143.880378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.880378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917674 (E_RNA) where: Base-Base interactions energy: -68.682 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.305 local terms energy: -74.930957 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.037 (S_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: 273 Temperature: 0.900000 Total energy: -313.805505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.805505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.907073 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -80.446 Base-Backbone interact. energy: -1.118 local terms energy: -97.276804 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -297.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.481193 (E_RNA) where: Base-Base interactions energy: -192.604 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.208 local terms energy: -104.669371 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.052 (S_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: 273 Temperature: 1.000000 Total energy: -314.714496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.714496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.804067 (E_RNA) where: Base-Base interactions energy: -213.655 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.606 local terms energy: -100.543453 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.090 (S_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: 273 Temperature: 1.050000 Total energy: -284.437878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.437878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.562668 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -72.447 Base-Backbone interact. energy: -1.138 local terms energy: -93.057602 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.125 (S_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: 273 Temperature: 1.100000 Total energy: -271.416449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.416449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.423388 (E_RNA) where: Base-Base interactions energy: -183.974 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.153 local terms energy: -87.296188 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.007 (S_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: -262.324389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.324389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.427768 (E_RNA) where: Base-Base interactions energy: -179.748 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.469 local terms energy: -82.211296 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.103 (S_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: 273 Temperature: 1.200000 Total energy: -238.447369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.447369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468160 (E_RNA) where: Base-Base interactions energy: -156.029 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.361 local terms energy: -82.078221 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -165.232406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.232406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.291347 (E_RNA) where: Base-Base interactions energy: -80.052 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.014 local terms energy: -85.225309 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -150.227046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.227046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.948943 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -55.024 Base-Backbone interact. energy: -0.153 local terms energy: -66.828662 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.722 (S_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: -148.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.235570 (E_RNA) where: Base-Base interactions energy: -78.693 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.375 local terms energy: -70.167529 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.257 (S_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: 274 Temperature: 0.900000 Total energy: -306.827100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.827100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254326 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.602 local terms energy: -92.802030 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -303.867468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.867468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.169489 (E_RNA) where: Base-Base interactions energy: -211.717 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.317 local terms energy: -92.134839 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.302 (S_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: 274 Temperature: 1.000000 Total energy: -316.649173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.649173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.649990 (E_RNA) where: Base-Base interactions energy: -214.767 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.752 local terms energy: -101.131266 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.001 (S_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: 274 Temperature: 1.050000 Total energy: -297.135738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.135738 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.193 local terms energy: -101.727299 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -21.149 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -284.493251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.493251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635517 (E_RNA) where: Base-Base interactions energy: -185.532 where: short stacking energy: -91.375 Base-Backbone interact. energy: 0.436 local terms energy: -99.539832 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.142 (S_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: 274 Temperature: 1.150000 Total energy: -237.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414698 (E_RNA) where: Base-Base interactions energy: -161.103 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.660 local terms energy: -75.651257 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.022 (S_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: -153.615978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.615978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.852387 (E_RNA) where: Base-Base interactions energy: -79.643 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.149 local terms energy: -74.060777 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.236 (S_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: 274 Temperature: 1.250000 Total energy: -198.397203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.397203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.487748 (E_RNA) where: Base-Base interactions energy: -132.441 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.361 local terms energy: -65.685409 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -161.076557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.076557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.076557 (E_RNA) where: Base-Base interactions energy: -91.448 where: short stacking energy: -49.325 Base-Backbone interact. energy: 2.701 local terms energy: -72.329594 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -150.864448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.864448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303742 (E_RNA) where: Base-Base interactions energy: -80.627 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.082 local terms energy: -70.594597 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.439 (S_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: 275 Temperature: 0.900000 Total energy: -311.708586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708586 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -75.576 Base-Backbone interact. energy: 0.430 local terms energy: -95.743646 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -11.865 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -318.090863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751223 (E_RNA) where: Base-Base interactions energy: -219.635 where: short stacking energy: -96.888 Base-Backbone interact. energy: 0.038 local terms energy: -99.154277 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -299.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403186 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.252 local terms energy: -100.006044 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -20.630 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -290.958200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.958200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.960438 (E_RNA) where: Base-Base interactions energy: -201.217 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.238 local terms energy: -89.505244 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -279.290253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.290253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854694 (E_RNA) where: Base-Base interactions energy: -185.458 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.533 local terms energy: -93.864236 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.564 (S_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: 275 Temperature: 1.150000 Total energy: -246.400321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.569527 (E_RNA) where: Base-Base interactions energy: -154.489 where: short stacking energy: -62.146 Base-Backbone interact. energy: -1.162 local terms energy: -90.918908 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.169 (S_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: -158.973034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.112049 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -43.324 Base-Backbone interact. energy: 0.368 local terms energy: -67.944403 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.139 (S_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: 275 Temperature: 1.250000 Total energy: -201.816247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.816247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.909565 (E_RNA) where: Base-Base interactions energy: -135.702 where: short stacking energy: -49.027 Base-Backbone interact. energy: -0.862 local terms energy: -65.345525 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.093 (S_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: 275 Temperature: 1.300000 Total energy: -154.507556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.507556 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.388 local terms energy: -69.262574 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -147.692215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.187297 (E_RNA) where: Base-Base interactions energy: -69.089 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.871 local terms energy: -78.226786 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -323.473364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.473364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.473364 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -83.404 Base-Backbone interact. energy: -1.217 local terms energy: -103.323587 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -302.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.720881 (E_RNA) where: Base-Base interactions energy: -210.382 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.583 local terms energy: -91.755744 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.019 (S_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: 276 Temperature: 1.000000 Total energy: -286.743593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.743593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.784455 (E_RNA) where: Base-Base interactions energy: -181.783 where: short stacking energy: -75.136 Base-Backbone interact. energy: -0.454 local terms energy: -104.547940 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: -292.008340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.008340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091272 (E_RNA) where: Base-Base interactions energy: -200.245 where: short stacking energy: -77.203 Base-Backbone interact. energy: -1.433 local terms energy: -90.413647 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -275.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.638158 (E_RNA) where: Base-Base interactions energy: -188.085 where: short stacking energy: -68.864 Base-Backbone interact. energy: -1.813 local terms energy: -85.740873 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.039 (S_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: -250.260845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.260845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.281788 (E_RNA) where: Base-Base interactions energy: -163.725 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.201 local terms energy: -86.355790 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.021 (S_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: 276 Temperature: 1.200000 Total energy: -198.968367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.968367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.348241 (E_RNA) where: Base-Base interactions energy: -110.852 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.021 local terms energy: -88.474779 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.380 (S_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: 276 Temperature: 1.250000 Total energy: -155.328971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.328971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.497146 (E_RNA) where: Base-Base interactions energy: -86.667 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.379 local terms energy: -68.451059 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.168 (S_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: 276 Temperature: 1.300000 Total energy: -166.562260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.562260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.562260 (E_RNA) where: Base-Base interactions energy: -95.954 where: short stacking energy: -45.959 Base-Backbone interact. energy: 2.175 local terms energy: -72.782967 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -7.877 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: 276 Temperature: 1.350000 Total energy: -149.812595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.812595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.904408 (E_RNA) where: Base-Base interactions energy: -87.342 where: short stacking energy: -40.147 Base-Backbone interact. energy: 0.705 local terms energy: -63.267518 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -323.017192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.017192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.032051 (E_RNA) where: Base-Base interactions energy: -219.725 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.605 local terms energy: -102.701487 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.015 (S_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: -311.666600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.666600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.666600 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -80.142 Base-Backbone interact. energy: -1.352 local terms energy: -92.313828 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -14.763 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -285.536038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.711634 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -90.174 Base-Backbone interact. energy: 0.444 local terms energy: -94.851038 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -300.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.324321 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.368 local terms energy: -89.274552 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.105 (S_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: 277 Temperature: 1.100000 Total energy: -292.484805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.484805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495957 (E_RNA) where: Base-Base interactions energy: -200.043 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.645 local terms energy: -91.807957 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -186.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.748756 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.322 local terms energy: -83.977403 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.275 (S_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: 277 Temperature: 1.200000 Total energy: -235.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.145888 (E_RNA) where: Base-Base interactions energy: -158.698 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.483 local terms energy: -76.965732 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.277 (S_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: 277 Temperature: 1.250000 Total energy: -168.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.617252 (E_RNA) where: Base-Base interactions energy: -89.439 where: short stacking energy: -43.722 Base-Backbone interact. energy: -1.274 local terms energy: -77.903503 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -160.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.657086 (E_RNA) where: Base-Base interactions energy: -76.841 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.093 local terms energy: -83.722849 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -159.732977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.732977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.732977 (E_RNA) where: Base-Base interactions energy: -90.776 where: short stacking energy: -50.973 Base-Backbone interact. energy: 0.321 local terms energy: -69.278095 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -6.368 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -323.902192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.902192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.328133 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -75.183 Base-Backbone interact. energy: 0.081 local terms energy: -89.330980 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.426 (S_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: 278 Temperature: 0.950000 Total energy: -321.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.144788 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -83.494 Base-Backbone interact. energy: -0.215 local terms energy: -98.691435 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -288.003970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.003970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.003970 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.380 local terms energy: -89.322422 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -17.835 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -279.398172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.398172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.536872 (E_RNA) where: Base-Base interactions energy: -178.693 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.891 local terms energy: -99.952725 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.139 (S_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: 278 Temperature: 1.100000 Total energy: -295.746084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.746084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.775990 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -75.210 Base-Backbone interact. energy: -2.512 local terms energy: -93.099160 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -233.195129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.195129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.200883 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -53.377 Base-Backbone interact. energy: 2.077 local terms energy: -88.530891 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.006 (S_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: 278 Temperature: 1.200000 Total energy: -243.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.451408 (E_RNA) where: Base-Base interactions energy: -167.024 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.515 local terms energy: -75.912392 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -177.082789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.082789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082789 (E_RNA) where: Base-Base interactions energy: -108.786 where: short stacking energy: -53.064 Base-Backbone interact. energy: 0.410 local terms energy: -68.706724 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -5.868 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -164.977417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.977417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.047607 (E_RNA) where: Base-Base interactions energy: -98.653 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.081 local terms energy: -66.313537 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.070 (S_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: 278 Temperature: 1.350000 Total energy: -153.115749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.115749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.196738 (E_RNA) where: Base-Base interactions energy: -83.250 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.397 local terms energy: -69.548840 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.081 (S_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: 279 Temperature: 0.900000 Total energy: -322.427858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.427858 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -77.645 Base-Backbone interact. energy: 1.180 local terms energy: -87.911350 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -13.473 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -322.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.285571 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -89.693 Base-Backbone interact. energy: 0.396 local terms energy: -95.797513 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -287.770787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.770787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.770787 (E_RNA) where: Base-Base interactions energy: -202.315 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.475 local terms energy: -84.980979 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -13.295 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: 279 Temperature: 1.050000 Total energy: -292.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.832398 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.947 local terms energy: -97.407137 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.133 (S_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: -267.949166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.949166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.017817 (E_RNA) where: Base-Base interactions energy: -179.054 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.331 local terms energy: -88.633124 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -222.342514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.342514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.363667 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -54.009 Base-Backbone interact. energy: 0.616 local terms energy: -78.056141 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.021 (S_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: 279 Temperature: 1.200000 Total energy: -246.920205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.920205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940313 (E_RNA) where: Base-Base interactions energy: -159.955 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.338 local terms energy: -86.647021 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.020 (S_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: 279 Temperature: 1.250000 Total energy: -170.379907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.379907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.379907 (E_RNA) where: Base-Base interactions energy: -97.152 where: short stacking energy: -50.552 Base-Backbone interact. energy: -0.774 local terms energy: -72.454625 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -156.759963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.759963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.836871 (E_RNA) where: Base-Base interactions energy: -88.885 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.386 local terms energy: -67.565781 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.077 (S_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: 279 Temperature: 1.350000 Total energy: -152.298034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.298034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.298034 (E_RNA) where: Base-Base interactions energy: -87.046 where: short stacking energy: -38.755 Base-Backbone interact. energy: 0.514 local terms energy: -65.766793 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -1.888 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: 280 Temperature: 0.900000 Total energy: -331.147704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.147704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.317493 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.417 local terms energy: -98.278321 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.170 (S_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: 280 Temperature: 0.950000 Total energy: -316.711447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.711447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.764076 (E_RNA) where: Base-Base interactions energy: -222.563 where: short stacking energy: -80.541 Base-Backbone interact. energy: 0.111 local terms energy: -94.312231 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.053 (S_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: 280 Temperature: 1.000000 Total energy: -295.040343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.040343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.124070 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.205 local terms energy: -97.145479 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -283.776181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.776181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118924 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.328 local terms energy: -84.219863 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.343 (S_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: -279.795001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.795001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.885501 (E_RNA) where: Base-Base interactions energy: -181.847 where: short stacking energy: -69.109 Base-Backbone interact. energy: -1.589 local terms energy: -96.448844 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -249.962667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.962667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.975477 (E_RNA) where: Base-Base interactions energy: -162.275 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.142 local terms energy: -87.557887 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.013 (S_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: 280 Temperature: 1.200000 Total energy: -232.370211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.763613 (E_RNA) where: Base-Base interactions energy: -150.161 where: short stacking energy: -69.878 Base-Backbone interact. energy: -1.204 local terms energy: -81.398299 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.393 (S_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: 280 Temperature: 1.250000 Total energy: -164.117022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.117022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.117022 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.370 local terms energy: -68.303593 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -153.597212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.597212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.878052 (E_RNA) where: Base-Base interactions energy: -92.681 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.385 local terms energy: -60.811667 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.281 (S_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: 280 Temperature: 1.350000 Total energy: -157.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.823669 (E_RNA) where: Base-Base interactions energy: -85.252 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.009 local terms energy: -72.562632 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -331.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.954197 (E_RNA) where: Base-Base interactions energy: -233.927 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.866 local terms energy: -97.161839 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.105 (S_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: 281 Temperature: 0.950000 Total energy: -307.697155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.697155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.697155 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -79.748 Base-Backbone interact. energy: -0.315 local terms energy: -109.587312 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -21.608 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -325.275149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.426495 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -84.717 Base-Backbone interact. energy: 0.670 local terms energy: -92.868589 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.151 (S_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: -287.860349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.860349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860349 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.287 local terms energy: -100.737246 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -17.864 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -276.058675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.058675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.116273 (E_RNA) where: Base-Base interactions energy: -188.438 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.265 local terms energy: -87.413494 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.058 (S_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: -240.702926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.702926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.702926 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.120 local terms energy: -87.233913 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -10.639 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -223.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259577 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -71.385 Base-Backbone interact. energy: 1.665 local terms energy: -74.497930 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.037 (S_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: 281 Temperature: 1.250000 Total energy: -165.448276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.448276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.448276 (E_RNA) where: Base-Base interactions energy: -87.390 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.133 local terms energy: -77.924890 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -16.183 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -149.860320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.860320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.990040 (E_RNA) where: Base-Base interactions energy: -82.469 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.144 local terms energy: -67.377160 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.130 (S_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: 281 Temperature: 1.350000 Total energy: -148.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.430269 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.132 local terms energy: -72.238726 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.294 (S_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: 282 Temperature: 0.900000 Total energy: -299.068871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.068871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072379 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.458 local terms energy: -101.080701 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -318.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718551 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -73.016 Base-Backbone interact. energy: -1.180 local terms energy: -101.632472 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -22.862 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -320.786069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.786069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811578 (E_RNA) where: Base-Base interactions energy: -223.164 where: short stacking energy: -75.236 Base-Backbone interact. energy: 1.863 local terms energy: -99.510516 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.026 (S_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: -298.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.988724 (E_RNA) where: Base-Base interactions energy: -212.030 where: short stacking energy: -83.560 Base-Backbone interact. energy: -1.025 local terms energy: -85.933807 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. 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: -270.126068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.126068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.126068 (E_RNA) where: Base-Base interactions energy: -187.263 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.944 local terms energy: -81.919132 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -17.734 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -246.175818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.192129 (E_RNA) where: Base-Base interactions energy: -162.891 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.115 local terms energy: -83.185991 where: bonds (distance) C4'-P energy: -3.331 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.016 (S_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: 282 Temperature: 1.200000 Total energy: -166.991249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.991249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998087 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -48.058 Base-Backbone interact. energy: 0.368 local terms energy: -73.278650 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.007 (S_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: 282 Temperature: 1.250000 Total energy: -235.455126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455126 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.894 local terms energy: -70.757964 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -1.162 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -153.102555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.102555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.102555 (E_RNA) where: Base-Base interactions energy: -88.062 where: short stacking energy: -41.798 Base-Backbone interact. energy: -0.577 local terms energy: -64.462997 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -6.979 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: 282 Temperature: 1.350000 Total energy: -154.822456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.822456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.019349 (E_RNA) where: Base-Base interactions energy: -93.431 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.138 local terms energy: -61.450364 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.197 (S_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: 283 Temperature: 0.900000 Total energy: -305.790640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.790640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.819469 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -97.473 Base-Backbone interact. energy: -0.480 local terms energy: -104.514130 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.029 (S_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: 283 Temperature: 0.950000 Total energy: -318.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.172262 (E_RNA) where: Base-Base interactions energy: -224.239 where: short stacking energy: -76.522 Base-Backbone interact. energy: -1.019 local terms energy: -92.914454 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.105 (S_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: 283 Temperature: 1.000000 Total energy: -312.543698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.543698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.555733 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -78.390 Base-Backbone interact. energy: -1.384 local terms energy: -93.235261 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -287.899662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.899662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.046516 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.377 local terms energy: -91.711163 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.147 (S_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: 283 Temperature: 1.100000 Total energy: -272.078785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.078785 (E_RNA) where: Base-Base interactions energy: -185.139 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.187 local terms energy: -86.752123 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -20.829 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -251.248488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.248488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329755 (E_RNA) where: Base-Base interactions energy: -151.895 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.080 local terms energy: -99.354035 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.081 (S_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: 283 Temperature: 1.200000 Total energy: -199.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.770285 (E_RNA) where: Base-Base interactions energy: -112.532 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.101 local terms energy: -87.137016 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.016 (S_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: 283 Temperature: 1.250000 Total energy: -210.701378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.701378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.763347 (E_RNA) where: Base-Base interactions energy: -137.775 where: short stacking energy: -57.121 Base-Backbone interact. energy: 1.642 local terms energy: -74.629673 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -152.613214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.613214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.801575 (E_RNA) where: Base-Base interactions energy: -80.852 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.093 local terms energy: -71.857089 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -146.887514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.887514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.935202 (E_RNA) where: Base-Base interactions energy: -85.499 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.068 local terms energy: -61.367800 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.048 (S_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: 284 Temperature: 0.900000 Total energy: -332.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.715054 (E_RNA) where: Base-Base interactions energy: -225.454 where: short stacking energy: -77.375 Base-Backbone interact. energy: -1.514 local terms energy: -105.747644 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.022 (S_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: 284 Temperature: 0.950000 Total energy: -293.543088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.543088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.544205 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.885 local terms energy: -97.707161 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -291.158858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.158858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181690 (E_RNA) where: Base-Base interactions energy: -195.596 where: short stacking energy: -75.151 Base-Backbone interact. energy: 0.025 local terms energy: -95.610896 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.023 (S_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: 284 Temperature: 1.050000 Total energy: -307.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.000103 (E_RNA) where: Base-Base interactions energy: -213.311 where: short stacking energy: -69.603 Base-Backbone interact. energy: 1.634 local terms energy: -95.322522 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -23.596 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -248.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.905700 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -73.735 Base-Backbone interact. energy: 0.609 local terms energy: -82.604438 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.183 (S_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: 284 Temperature: 1.150000 Total energy: -253.450707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.503145 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -73.486 Base-Backbone interact. energy: 2.934 local terms energy: -80.033534 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.052 (S_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: 284 Temperature: 1.200000 Total energy: -202.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.301511 (E_RNA) where: Base-Base interactions energy: -131.124 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.391 local terms energy: -70.786341 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -8.634 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: 284 Temperature: 1.250000 Total energy: -164.838531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.838531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.853387 (E_RNA) where: Base-Base interactions energy: -93.263 where: short stacking energy: -54.015 Base-Backbone interact. energy: 0.215 local terms energy: -71.805321 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.015 (S_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: 284 Temperature: 1.300000 Total energy: -162.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780819 (E_RNA) where: Base-Base interactions energy: -84.629 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.180 local terms energy: -78.331485 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -8.017 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -137.984829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.984829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.984829 (E_RNA) where: Base-Base interactions energy: -78.882 where: short stacking energy: -42.594 Base-Backbone interact. energy: 0.557 local terms energy: -59.659586 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -6.295 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -5.074 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -333.001982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.030720 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.739 local terms energy: -96.008368 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -294.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.825436 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -76.777 Base-Backbone interact. energy: 0.943 local terms energy: -85.331206 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.082 (S_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: 285 Temperature: 1.000000 Total energy: -302.671609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.762940 (E_RNA) where: Base-Base interactions energy: -198.442 where: short stacking energy: -84.417 Base-Backbone interact. energy: -1.939 local terms energy: -102.381554 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.091 (S_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: 285 Temperature: 1.050000 Total energy: -301.354931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.354931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.423803 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.467 local terms energy: -97.473585 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.069 (S_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: 285 Temperature: 1.100000 Total energy: -251.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.390330 (E_RNA) where: Base-Base interactions energy: -155.927 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.904 local terms energy: -94.558905 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.047 (S_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: 285 Temperature: 1.150000 Total energy: -247.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.429466 (E_RNA) where: Base-Base interactions energy: -161.408 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.068 local terms energy: -85.953187 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -183.895518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.109933 (E_RNA) where: Base-Base interactions energy: -107.191 where: short stacking energy: -43.417 Base-Backbone interact. energy: -0.615 local terms energy: -76.303991 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.214 (S_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: 285 Temperature: 1.250000 Total energy: -152.399980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.399980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.414100 (E_RNA) where: Base-Base interactions energy: -85.056 where: short stacking energy: -50.281 Base-Backbone interact. energy: 0.201 local terms energy: -68.558435 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 1.014 (S_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: 285 Temperature: 1.300000 Total energy: -157.758787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.758787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.882261 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.190 local terms energy: -73.494841 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.123 (S_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: 285 Temperature: 1.350000 Total energy: -159.646505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.646505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.693457 (E_RNA) where: Base-Base interactions energy: -95.859 where: short stacking energy: -39.522 Base-Backbone interact. energy: 2.611 local terms energy: -66.445921 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -314.378602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378602 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.261 local terms energy: -96.794988 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -321.164504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.164504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.202888 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -74.404 Base-Backbone interact. energy: -1.538 local terms energy: -95.475509 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.038 (S_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: 286 Temperature: 1.000000 Total energy: -300.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.456087 (E_RNA) where: Base-Base interactions energy: -197.424 where: short stacking energy: -92.028 Base-Backbone interact. energy: -1.435 local terms energy: -101.597013 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.109 (S_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: 286 Temperature: 1.050000 Total energy: -300.992401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.992401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.992401 (E_RNA) where: Base-Base interactions energy: -209.368 where: short stacking energy: -75.333 Base-Backbone interact. energy: 0.453 local terms energy: -92.077426 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -19.441 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -269.103055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.103055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.103055 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.128 local terms energy: -85.559328 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -22.684 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -256.874627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.874627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.946323 (E_RNA) where: Base-Base interactions energy: -170.877 where: short stacking energy: -76.857 Base-Backbone interact. energy: -1.392 local terms energy: -84.677054 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.072 (S_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: 286 Temperature: 1.200000 Total energy: -191.082494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.082494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.087683 (E_RNA) where: Base-Base interactions energy: -106.983 where: short stacking energy: -54.677 Base-Backbone interact. energy: 0.308 local terms energy: -84.412435 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.005 (S_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: 286 Temperature: 1.250000 Total energy: -162.682336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.682336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.005362 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.615 local terms energy: -64.689358 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -163.392210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.392210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.523130 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.303 local terms energy: -60.027564 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.131 (S_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: 286 Temperature: 1.350000 Total energy: -149.127358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.127358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.127358 (E_RNA) where: Base-Base interactions energy: -90.439 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.410 local terms energy: -58.279148 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -306.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.504547 (E_RNA) where: Base-Base interactions energy: -211.263 where: short stacking energy: -84.049 Base-Backbone interact. energy: -0.309 local terms energy: -94.932489 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -335.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693446 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.143 local terms energy: -92.527488 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.112 (S_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: 287 Temperature: 1.000000 Total energy: -285.711510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.711510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750596 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -82.226 Base-Backbone interact. energy: 1.035 local terms energy: -88.620688 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.039 (S_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: -268.404954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.404954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.413329 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.187 local terms energy: -98.112769 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.008 (S_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: 287 Temperature: 1.100000 Total energy: -277.129135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.129135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.129135 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -69.981 Base-Backbone interact. energy: 1.469 local terms energy: -92.843376 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -13.567 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -260.812962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.812962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901410 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.022 local terms energy: -92.004890 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.088 (S_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: 287 Temperature: 1.200000 Total energy: -174.249595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.249595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.715608 (E_RNA) where: Base-Base interactions energy: -98.173 where: short stacking energy: -53.276 Base-Backbone interact. energy: -0.145 local terms energy: -76.397792 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.466 (S_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: 287 Temperature: 1.250000 Total energy: -159.323150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.323150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361204 (E_RNA) where: Base-Base interactions energy: -81.217 where: short stacking energy: -42.515 Base-Backbone interact. energy: -0.278 local terms energy: -77.865863 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.038 (S_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: 287 Temperature: 1.300000 Total energy: -158.083658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.083658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.083658 (E_RNA) where: Base-Base interactions energy: -90.802 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.132 local terms energy: -67.150355 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -1.083 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: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -139.506717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.721545 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -38.035 Base-Backbone interact. energy: -0.612 local terms energy: -65.537351 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.215 (S_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: 288 Temperature: 0.900000 Total energy: -332.104978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104978 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -78.050 Base-Backbone interact. energy: -2.187 local terms energy: -89.097792 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -21.253 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -303.459075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.459075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.475439 (E_RNA) where: Base-Base interactions energy: -213.704 where: short stacking energy: -84.829 Base-Backbone interact. energy: -1.213 local terms energy: -88.558391 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.016 (S_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: 288 Temperature: 1.000000 Total energy: -277.614282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.751524 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.170 local terms energy: -85.733047 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.137 (S_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: 288 Temperature: 1.050000 Total energy: -280.681756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.681756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.751877 (E_RNA) where: Base-Base interactions energy: -180.941 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.206 local terms energy: -99.604332 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.070 (S_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: 288 Temperature: 1.100000 Total energy: -291.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.437595 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -80.044 Base-Backbone interact. energy: -1.415 local terms energy: -86.829382 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.517 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -237.480081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.480081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.608871 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.403 local terms energy: -78.411059 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -178.063841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.063841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.164565 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.745 local terms energy: -86.742182 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.101 (S_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: 288 Temperature: 1.250000 Total energy: -173.306940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.306940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.471242 (E_RNA) where: Base-Base interactions energy: -103.616 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.164 local terms energy: -69.691105 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.164 (S_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: 288 Temperature: 1.300000 Total energy: -141.398154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.398154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.795762 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -31.965 Base-Backbone interact. energy: 0.097 local terms energy: -77.604808 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -144.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.302966 (E_RNA) where: Base-Base interactions energy: -84.286 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.138 local terms energy: -59.879504 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.091 (S_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: 289 Temperature: 0.900000 Total energy: -328.613988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.613988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.614765 (E_RNA) where: Base-Base interactions energy: -226.135 where: short stacking energy: -69.639 Base-Backbone interact. energy: -1.610 local terms energy: -100.870090 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.001 (S_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: 289 Temperature: 0.950000 Total energy: -286.087200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.087200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348586 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.364 local terms energy: -98.704139 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -289.968579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.968579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.025046 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -78.919 Base-Backbone interact. energy: 0.374 local terms energy: -89.812606 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.056 (S_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: 289 Temperature: 1.050000 Total energy: -295.257235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.257235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.257235 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.595 local terms energy: -98.400079 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -278.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.471599 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.578 local terms energy: -90.602613 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.314 (S_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: -268.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.808130 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.142 local terms energy: -89.251788 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -162.679498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.679498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.689706 (E_RNA) where: Base-Base interactions energy: -94.307 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.177 local terms energy: -68.205660 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.010 (S_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: 289 Temperature: 1.250000 Total energy: -155.885503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.885503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900358 (E_RNA) where: Base-Base interactions energy: -88.041 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.198 local terms energy: -67.661375 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.015 (S_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: -166.013245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.013245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.257724 (E_RNA) where: Base-Base interactions energy: -88.452 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.163 local terms energy: -77.642747 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -152.580377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.580377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.592120 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.151 local terms energy: -70.392675 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 1.012 (S_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: 290 Temperature: 0.900000 Total energy: -330.340459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366489 (E_RNA) where: Base-Base interactions energy: -243.559 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.832 local terms energy: -85.975564 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.026 (S_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: 290 Temperature: 0.950000 Total energy: -279.023509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.023509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.177889 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.229 local terms energy: -100.018004 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.154 (S_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: 290 Temperature: 1.000000 Total energy: -317.408645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.411302 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -88.876 Base-Backbone interact. energy: -0.545 local terms energy: -90.920965 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -289.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486697 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.639 local terms energy: -92.739968 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.103 (S_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: 290 Temperature: 1.100000 Total energy: -272.509513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.542000 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.254 local terms energy: -87.170076 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.032 (S_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: -260.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.759247 (E_RNA) where: Base-Base interactions energy: -168.595 where: short stacking energy: -72.873 Base-Backbone interact. energy: 0.109 local terms energy: -93.272901 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.798 (S_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: 290 Temperature: 1.200000 Total energy: -169.811665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.811665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.821615 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.154 local terms energy: -72.951308 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.010 (S_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: 290 Temperature: 1.250000 Total energy: -161.299844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.299844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.357789 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.261 local terms energy: -69.598167 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.058 (S_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: 290 Temperature: 1.300000 Total energy: -154.488367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.629365 (E_RNA) where: Base-Base interactions energy: -79.486 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.059 local terms energy: -75.084517 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.141 (S_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: -164.468781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.488591 (E_RNA) where: Base-Base interactions energy: -91.044 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.256 local terms energy: -73.188362 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.020 (S_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: 291 Temperature: 0.900000 Total energy: -333.286807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286807 (E_RNA) where: Base-Base interactions energy: -232.327 where: short stacking energy: -86.968 Base-Backbone interact. energy: -1.219 local terms energy: -99.740600 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -21.010 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -314.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.955278 (E_RNA) where: Base-Base interactions energy: -223.963 where: short stacking energy: -83.083 Base-Backbone interact. energy: 1.785 local terms energy: -92.776801 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -22.410 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -270.357621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.357621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479305 (E_RNA) where: Base-Base interactions energy: -175.831 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.431 local terms energy: -94.217064 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -285.172752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.172752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287272 (E_RNA) where: Base-Base interactions energy: -193.396 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.436 local terms energy: -91.455320 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.115 (S_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: 291 Temperature: 1.100000 Total energy: -272.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.268106 (E_RNA) where: Base-Base interactions energy: -176.740 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.380 local terms energy: -95.147989 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.025 (S_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: -255.442369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.442369 (E_RNA) where: Base-Base interactions energy: -167.526 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.489 local terms energy: -87.428172 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -159.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.135077 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -49.984 Base-Backbone interact. energy: -0.217 local terms energy: -70.575357 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.112 (S_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: 291 Temperature: 1.250000 Total energy: -163.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.054847 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.250 local terms energy: -70.111942 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.359 (S_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: 291 Temperature: 1.300000 Total energy: -168.155256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.155256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.741866 (E_RNA) where: Base-Base interactions energy: -93.677 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.190 local terms energy: -74.875469 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.587 (S_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: -134.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319805 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.385 local terms energy: -56.882284 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.275 (S_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: 292 Temperature: 0.900000 Total energy: -331.454076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.454076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.454076 (E_RNA) where: Base-Base interactions energy: -239.623 where: short stacking energy: -82.262 Base-Backbone interact. energy: -1.377 local terms energy: -90.454821 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -22.687 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -311.367116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.367116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.367116 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -82.360 Base-Backbone interact. energy: -0.214 local terms energy: -96.407529 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -299.174151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.174151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.174151 (E_RNA) where: Base-Base interactions energy: -203.445 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.500 local terms energy: -95.229513 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -22.277 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -273.184343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184343 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -81.626 Base-Backbone interact. energy: -0.064 local terms energy: -92.892268 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -21.595 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -234.784264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.784264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.904661 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.391 local terms energy: -89.844382 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -269.574598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.574598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.672617 (E_RNA) where: Base-Base interactions energy: -180.610 where: short stacking energy: -78.818 Base-Backbone interact. energy: 2.607 local terms energy: -91.669434 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.098 (S_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: -170.660521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.660521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.737607 (E_RNA) where: Base-Base interactions energy: -93.870 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.320 local terms energy: -76.547400 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.077 (S_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: 292 Temperature: 1.250000 Total energy: -175.515374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.521304 (E_RNA) where: Base-Base interactions energy: -95.140 where: short stacking energy: -51.305 Base-Backbone interact. energy: 0.145 local terms energy: -80.526565 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.006 (S_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: 292 Temperature: 1.300000 Total energy: -163.291916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.291916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.291916 (E_RNA) where: Base-Base interactions energy: -96.099 where: short stacking energy: -55.856 Base-Backbone interact. energy: -1.159 local terms energy: -66.033314 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -12.712 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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -145.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.640744 (E_RNA) where: Base-Base interactions energy: -73.940 where: short stacking energy: -38.597 Base-Backbone interact. energy: -0.552 local terms energy: -71.149166 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.024 (S_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: 293 Temperature: 0.900000 Total energy: -324.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876846 (E_RNA) where: Base-Base interactions energy: -227.146 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.301 local terms energy: -97.429875 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -301.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.802480 (E_RNA) where: Base-Base interactions energy: -206.061 where: short stacking energy: -78.986 Base-Backbone interact. energy: -1.125 local terms energy: -94.616642 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.116 (S_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: 293 Temperature: 1.000000 Total energy: -323.173299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.173299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.173299 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.504 local terms energy: -99.781580 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -26.195 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -267.679981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.679981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.679981 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.397 local terms energy: -89.647402 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -21.600 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -278.768060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768333 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.132 local terms energy: -101.023482 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -25.744 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -264.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.407702 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.281 local terms energy: -99.512009 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.145 (S_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: -171.355292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.355292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.355292 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.076 local terms energy: -74.453170 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -13.623 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: 293 Temperature: 1.250000 Total energy: -162.508970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.508970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.541338 (E_RNA) where: Base-Base interactions energy: -97.886 where: short stacking energy: -40.975 Base-Backbone interact. energy: 0.164 local terms energy: -64.819724 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.032 (S_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: 293 Temperature: 1.300000 Total energy: -165.924275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.924275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.924275 (E_RNA) where: Base-Base interactions energy: -86.252 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.140 local terms energy: -79.532070 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -13.536 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -146.304773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.304773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.419615 (E_RNA) where: Base-Base interactions energy: -90.807 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.164 local terms energy: -55.448113 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.115 (S_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: 294 Temperature: 0.900000 Total energy: -322.324574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.324574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.683441 (E_RNA) where: Base-Base interactions energy: -230.294 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.547 local terms energy: -91.841876 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -297.572107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.572107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761345 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -80.305 Base-Backbone interact. energy: -1.787 local terms energy: -103.342412 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.189 (S_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: 294 Temperature: 1.000000 Total energy: -315.314956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.314956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.314956 (E_RNA) where: Base-Base interactions energy: -218.545 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.565 local terms energy: -96.204735 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -24.409 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -269.619872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.619872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619872 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.039 local terms energy: -87.911875 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -22.786 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -265.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.266125 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.197 local terms energy: -88.810883 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -250.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.378364 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -66.303 Base-Backbone interact. energy: -0.340 local terms energy: -82.970531 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -170.035707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.398140 (E_RNA) where: Base-Base interactions energy: -90.833 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.446 local terms energy: -79.119790 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -160.588436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.588436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.912910 (E_RNA) where: Base-Base interactions energy: -92.121 where: short stacking energy: -52.281 Base-Backbone interact. energy: 0.320 local terms energy: -69.112058 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.324 (S_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: 294 Temperature: 1.300000 Total energy: -163.287774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.287774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.363812 (E_RNA) where: Base-Base interactions energy: -94.972 where: short stacking energy: -37.579 Base-Backbone interact. energy: 2.698 local terms energy: -71.089455 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -157.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.054745 (E_RNA) where: Base-Base interactions energy: -90.801 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.293 local terms energy: -65.960610 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.038 (S_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: 295 Temperature: 0.900000 Total energy: -323.793195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.793195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.793195 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.497 local terms energy: -89.509170 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -14.115 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -314.781646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.781646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781646 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.520 local terms energy: -88.909525 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -25.279 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -289.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.619095 (E_RNA) where: Base-Base interactions energy: -193.907 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.027 local terms energy: -95.685799 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.295 (S_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: 295 Temperature: 1.050000 Total energy: -274.184050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.184050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.184050 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.399 local terms energy: -99.445063 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -24.609 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -266.366149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.366149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.644934 (E_RNA) where: Base-Base interactions energy: -176.501 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.184 local terms energy: -89.959656 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -231.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.865895 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -56.462 Base-Backbone interact. energy: -1.272 local terms energy: -78.539516 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -179.480591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.480591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.489707 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.329 local terms energy: -76.134507 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -155.483861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.483861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.693690 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.138 local terms energy: -74.362945 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.210 (S_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: 295 Temperature: 1.300000 Total energy: -149.472669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472669 (E_RNA) where: Base-Base interactions energy: -86.611 where: short stacking energy: -36.167 Base-Backbone interact. energy: 1.049 local terms energy: -63.910844 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -2.692 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: 295 Temperature: 1.350000 Total energy: -140.694304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.694304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.694304 (E_RNA) where: Base-Base interactions energy: -74.746 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.044 local terms energy: -65.903948 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -5.462 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: 296 Temperature: 0.900000 Total energy: -330.458455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.458455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.458455 (E_RNA) where: Base-Base interactions energy: -232.270 where: short stacking energy: -92.685 Base-Backbone interact. energy: 0.636 local terms energy: -98.824754 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -317.220645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.220645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.220645 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -71.659 Base-Backbone interact. energy: -1.246 local terms energy: -90.444454 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -17.953 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: 296 Temperature: 1.000000 Total energy: -285.473065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.641863 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.094 local terms energy: -102.446343 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -273.606173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.606173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.662271 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -70.066 Base-Backbone interact. energy: -0.567 local terms energy: -88.247733 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.056 (S_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: -267.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.592746 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.169 local terms energy: -97.483709 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -239.443663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.443663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448890 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.238 local terms energy: -83.273686 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.005 (S_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: -171.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.248237 (E_RNA) where: Base-Base interactions energy: -101.768 where: short stacking energy: -59.495 Base-Backbone interact. energy: 0.489 local terms energy: -69.968993 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.004 (S_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: 296 Temperature: 1.250000 Total energy: -166.723691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.723691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.071145 (E_RNA) where: Base-Base interactions energy: -101.496 where: short stacking energy: -39.162 Base-Backbone interact. energy: -0.385 local terms energy: -65.190807 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -144.335057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.335057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.495434 (E_RNA) where: Base-Base interactions energy: -74.387 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.166 local terms energy: -69.941957 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.160 (S_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: 296 Temperature: 1.350000 Total energy: -155.511043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.532329 (E_RNA) where: Base-Base interactions energy: -88.233 where: short stacking energy: -51.412 Base-Backbone interact. energy: -0.408 local terms energy: -66.891300 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -326.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.178576 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.788 local terms energy: -98.544106 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.010 (S_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: 297 Temperature: 0.950000 Total energy: -320.461455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718404 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.901 local terms energy: -94.636585 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -284.314848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.314848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.369805 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.197 local terms energy: -95.334805 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -292.087379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.087379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.102885 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.712 local terms energy: -91.622998 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.016 (S_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: -239.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.848821 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -64.392 Base-Backbone interact. energy: 0.029 local terms energy: -78.771938 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -249.042588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.042588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.121910 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -64.070 Base-Backbone interact. energy: 0.324 local terms energy: -83.600370 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.079 (S_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: -170.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.343843 (E_RNA) where: Base-Base interactions energy: -94.321 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.405 local terms energy: -75.617717 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -157.637910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.637910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.295320 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -46.955 Base-Backbone interact. energy: 0.360 local terms energy: -76.952996 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 1.657 (S_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: 297 Temperature: 1.300000 Total energy: -168.764692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.764692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.832629 (E_RNA) where: Base-Base interactions energy: -101.848 where: short stacking energy: -38.232 Base-Backbone interact. energy: 0.752 local terms energy: -67.736746 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.068 (S_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: 297 Temperature: 1.350000 Total energy: -163.514254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.514254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.710200 (E_RNA) where: Base-Base interactions energy: -91.354 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.289 local terms energy: -72.067360 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.196 (S_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: 298 Temperature: 0.900000 Total energy: -316.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.098835 (E_RNA) where: Base-Base interactions energy: -221.027 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.657 local terms energy: -94.414408 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.042 (S_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: 298 Temperature: 0.950000 Total energy: -323.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.412624 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.855 local terms energy: -96.242518 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -27.350 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: 298 Temperature: 1.000000 Total energy: -300.393674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.393674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.429078 (E_RNA) where: Base-Base interactions energy: -203.678 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.157 local terms energy: -96.593940 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. 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: -278.175965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.175965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.354858 (E_RNA) where: Base-Base interactions energy: -194.499 where: short stacking energy: -85.370 Base-Backbone interact. energy: -0.459 local terms energy: -83.396721 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.179 (S_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: 298 Temperature: 1.100000 Total energy: -251.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.589585 (E_RNA) where: Base-Base interactions energy: -170.629 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.306 local terms energy: -80.654437 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -18.513 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -237.854667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.854667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.988477 (E_RNA) where: Base-Base interactions energy: -151.696 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.556 local terms energy: -85.737120 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.134 (S_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: 298 Temperature: 1.200000 Total energy: -179.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.631515 (E_RNA) where: Base-Base interactions energy: -107.742 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.291 local terms energy: -71.598628 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -164.255350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.255350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.275597 (E_RNA) where: Base-Base interactions energy: -89.946 where: short stacking energy: -49.956 Base-Backbone interact. energy: -0.714 local terms energy: -73.615700 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.020 (S_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: 298 Temperature: 1.300000 Total energy: -159.993378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.993378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.993378 (E_RNA) where: Base-Base interactions energy: -79.689 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.086 local terms energy: -80.218556 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -150.464743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.464743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.464743 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.177 local terms energy: -73.896741 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: 0.021 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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -325.538711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.538711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583481 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -72.832 Base-Backbone interact. energy: 0.361 local terms energy: -95.226112 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.045 (S_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: 299 Temperature: 0.950000 Total energy: -316.184418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.184418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.185005 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.423 local terms energy: -97.871361 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -287.668548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.668548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734719 (E_RNA) where: Base-Base interactions energy: -182.756 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.576 local terms energy: -104.402773 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -281.642770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.642770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.642770 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.576 local terms energy: -96.201268 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -249.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.567277 (E_RNA) where: Base-Base interactions energy: -155.800 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.179 local terms energy: -93.588512 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -252.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.766375 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.614 local terms energy: -75.973179 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.107 (S_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: 299 Temperature: 1.200000 Total energy: -175.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121159 (E_RNA) where: Base-Base interactions energy: -93.081 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.549 local terms energy: -81.491635 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.010 (S_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: 299 Temperature: 1.250000 Total energy: -165.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.031061 (E_RNA) where: Base-Base interactions energy: -85.232 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.195 local terms energy: -80.603822 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.297 (S_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: 299 Temperature: 1.300000 Total energy: -166.110235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.147964 (E_RNA) where: Base-Base interactions energy: -84.296 where: short stacking energy: -43.954 Base-Backbone interact. energy: -1.233 local terms energy: -80.618160 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.038 (S_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: 299 Temperature: 1.350000 Total energy: -145.323874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.323874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.381902 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -47.676 Base-Backbone interact. energy: -0.920 local terms energy: -64.610113 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -315.700518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.719298 (E_RNA) where: Base-Base interactions energy: -216.210 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.207 local terms energy: -99.302064 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.019 (S_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: 300 Temperature: 0.950000 Total energy: -329.565143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.565143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.565143 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.680 local terms energy: -99.051170 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -17.224 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: 300 Temperature: 1.000000 Total energy: -304.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554920 (E_RNA) where: Base-Base interactions energy: -195.810 where: short stacking energy: -92.464 Base-Backbone interact. energy: -1.212 local terms energy: -107.532243 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: -283.266065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.266065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300427 (E_RNA) where: Base-Base interactions energy: -184.493 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.069 local terms energy: -98.738755 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -244.467738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.479370 (E_RNA) where: Base-Base interactions energy: -168.976 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.103 local terms energy: -75.400464 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -256.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.359996 (E_RNA) where: Base-Base interactions energy: -169.810 where: short stacking energy: -72.427 Base-Backbone interact. energy: 1.487 local terms energy: -88.037681 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.262 (S_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: -167.844546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.844546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.844546 (E_RNA) where: Base-Base interactions energy: -90.484 where: short stacking energy: -48.326 Base-Backbone interact. energy: -0.132 local terms energy: -77.228584 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -9.142 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -168.742315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.742315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.811476 (E_RNA) where: Base-Base interactions energy: -86.478 where: short stacking energy: -52.047 Base-Backbone interact. energy: 0.078 local terms energy: -82.411368 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.069 (S_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: 300 Temperature: 1.300000 Total energy: -170.748019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.748019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.024170 (E_RNA) where: Base-Base interactions energy: -78.841 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.157 local terms energy: -92.026749 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.276 (S_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: 300 Temperature: 1.350000 Total energy: -142.954913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.954913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.954913 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -41.489 Base-Backbone interact. energy: 0.805 local terms energy: -66.153880 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -7.251 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: 301 Temperature: 0.900000 Total energy: -330.326629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.326629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.412244 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -95.742 Base-Backbone interact. energy: -1.175 local terms energy: -101.540940 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -311.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052175 (E_RNA) where: Base-Base interactions energy: -208.354 where: short stacking energy: -100.457 Base-Backbone interact. energy: 1.375 local terms energy: -104.072875 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -312.145857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.145857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.295157 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.502 local terms energy: -101.707621 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. 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: -275.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.364236 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -70.379 Base-Backbone interact. energy: 1.000 local terms energy: -91.629527 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -253.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.637582 (E_RNA) where: Base-Base interactions energy: -173.542 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.836 local terms energy: -79.259837 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.023 (S_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: 301 Temperature: 1.150000 Total energy: -262.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.688112 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.308 local terms energy: -93.922631 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.022 (S_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: -177.068203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.068203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095358 (E_RNA) where: Base-Base interactions energy: -99.331 where: short stacking energy: -51.486 Base-Backbone interact. energy: -0.272 local terms energy: -77.492182 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.027 (S_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: 301 Temperature: 1.250000 Total energy: -167.686746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.686746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.963041 (E_RNA) where: Base-Base interactions energy: -87.188 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.283 local terms energy: -80.491206 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -163.880815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.880815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.910091 (E_RNA) where: Base-Base interactions energy: -89.844 where: short stacking energy: -46.856 Base-Backbone interact. energy: 1.401 local terms energy: -75.466769 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.029 (S_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: 301 Temperature: 1.350000 Total energy: -136.945514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.945514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945514 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.187 local terms energy: -60.097684 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: 1.202 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -321.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564158 (E_RNA) where: Base-Base interactions energy: -204.384 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.570 local terms energy: -116.609375 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -317.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128339 (E_RNA) where: Base-Base interactions energy: -218.602 where: short stacking energy: -86.132 Base-Backbone interact. energy: -1.301 local terms energy: -98.224711 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. 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: -318.869443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877552 (E_RNA) where: Base-Base interactions energy: -229.365 where: short stacking energy: -70.174 Base-Backbone interact. energy: -1.236 local terms energy: -88.276922 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -282.407196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.470211 (E_RNA) where: Base-Base interactions energy: -191.744 where: short stacking energy: -68.274 Base-Backbone interact. energy: 0.361 local terms energy: -91.086796 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.063 (S_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: -270.128489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.128489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.200339 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.859 local terms energy: -85.835346 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -253.993126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.999465 (E_RNA) where: Base-Base interactions energy: -170.276 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.543 local terms energy: -83.180156 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.006 (S_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: -172.505756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.505756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.565716 (E_RNA) where: Base-Base interactions energy: -102.425 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.067 local terms energy: -70.073712 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.060 (S_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: 302 Temperature: 1.250000 Total energy: -180.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.556992 (E_RNA) where: Base-Base interactions energy: -96.348 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.994 local terms energy: -83.215151 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -158.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.878334 (E_RNA) where: Base-Base interactions energy: -95.648 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.166 local terms energy: -63.064180 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -0.205 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.233 (S_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: 302 Temperature: 1.350000 Total energy: -157.343663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.343663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363635 (E_RNA) where: Base-Base interactions energy: -87.374 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.285 local terms energy: -69.704525 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -314.128709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.128709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.308587 (E_RNA) where: Base-Base interactions energy: -205.474 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.270 local terms energy: -108.564271 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -320.953043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.953043 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.994 local terms energy: -100.356292 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -25.954 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -317.030161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.064138 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -65.336 Base-Backbone interact. energy: 1.552 local terms energy: -97.676048 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.034 (S_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: 303 Temperature: 1.050000 Total energy: -277.720271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.745903 (E_RNA) where: Base-Base interactions energy: -176.417 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.395 local terms energy: -100.934167 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -266.554535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.554535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.604818 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -70.293 Base-Backbone interact. energy: 0.502 local terms energy: -78.725949 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -263.034518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.034518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.629365 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.275 local terms energy: -78.513192 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.595 (S_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: 303 Temperature: 1.200000 Total energy: -181.697951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.697951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.793106 (E_RNA) where: Base-Base interactions energy: -104.353 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.034 local terms energy: -77.406519 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.095 (S_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: 303 Temperature: 1.250000 Total energy: -172.387293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.387293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.403764 (E_RNA) where: Base-Base interactions energy: -106.652 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.778 local terms energy: -64.973015 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -147.798742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.798742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.865048 (E_RNA) where: Base-Base interactions energy: -83.636 where: short stacking energy: -42.753 Base-Backbone interact. energy: 0.775 local terms energy: -65.003423 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.066 (S_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: 303 Temperature: 1.350000 Total energy: -160.150959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.241652 (E_RNA) where: Base-Base interactions energy: -85.676 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.235 local terms energy: -74.330876 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -311.140299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.140299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.140299 (E_RNA) where: Base-Base interactions energy: -206.289 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.239 local terms energy: -104.612555 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -28.668 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -308.648561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.648561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.703206 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.271 local terms energy: -97.175408 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. 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: -316.029691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.052848 (E_RNA) where: Base-Base interactions energy: -219.778 where: short stacking energy: -71.162 Base-Backbone interact. energy: -1.345 local terms energy: -94.929953 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.023 (S_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: 304 Temperature: 1.050000 Total energy: -289.419233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.419233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.489986 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.111 local terms energy: -102.362932 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -275.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.791272 (E_RNA) where: Base-Base interactions energy: -189.370 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.205 local terms energy: -86.216241 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -260.648563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.648563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.727986 (E_RNA) where: Base-Base interactions energy: -177.461 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.074 local terms energy: -83.192772 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.079 (S_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: 304 Temperature: 1.200000 Total energy: -235.718984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021055 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.842 local terms energy: -88.366305 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.302 (S_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: 304 Temperature: 1.250000 Total energy: -178.888497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.888497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.211114 (E_RNA) where: Base-Base interactions energy: -92.472 where: short stacking energy: -55.129 Base-Backbone interact. energy: -0.025 local terms energy: -86.714274 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.323 (S_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: 304 Temperature: 1.300000 Total energy: -159.980960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.980960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.053931 (E_RNA) where: Base-Base interactions energy: -86.373 where: short stacking energy: -40.311 Base-Backbone interact. energy: -0.227 local terms energy: -73.453904 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -156.049505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.049505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.117463 (E_RNA) where: Base-Base interactions energy: -87.780 where: short stacking energy: -49.467 Base-Backbone interact. energy: -0.242 local terms energy: -68.094744 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -316.219503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.219503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.271285 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.597 local terms energy: -104.013743 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -326.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569896 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -71.719 Base-Backbone interact. energy: 0.642 local terms energy: -96.254489 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.002 (S_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: 305 Temperature: 1.000000 Total energy: -287.217765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.291651 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.233 local terms energy: -94.856346 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. 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: -296.467100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540603 (E_RNA) where: Base-Base interactions energy: -208.102 where: short stacking energy: -85.894 Base-Backbone interact. energy: 0.650 local terms energy: -89.089248 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.074 (S_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: -258.290535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.351016 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -79.911 Base-Backbone interact. energy: 0.866 local terms energy: -82.077278 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.060 (S_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: 305 Temperature: 1.150000 Total energy: -251.868844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.868844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.894871 (E_RNA) where: Base-Base interactions energy: -173.020 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.208 local terms energy: -78.666851 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -258.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.138418 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.232 local terms energy: -86.288617 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.017 (S_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: 305 Temperature: 1.250000 Total energy: -172.592170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.592170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.933058 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -47.277 Base-Backbone interact. energy: -0.096 local terms energy: -84.729889 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.341 (S_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: 305 Temperature: 1.300000 Total energy: -169.941716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.941716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.941716 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -50.989 Base-Backbone interact. energy: 1.825 local terms energy: -74.939980 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -8.072 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: 305 Temperature: 1.350000 Total energy: -150.062716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.062716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.087297 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.017 local terms energy: -75.787171 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.025 (S_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: 306 Temperature: 0.900000 Total energy: -328.259136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.343301 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.153 local terms energy: -94.719290 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -297.297839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.297839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.297839 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.055 local terms energy: -103.635407 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -25.766 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -290.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.659897 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.281 local terms energy: -95.695511 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -290.663970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.663970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.683455 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.295 local terms energy: -87.139498 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -255.556354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.556354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.769069 (E_RNA) where: Base-Base interactions energy: -168.204 where: short stacking energy: -75.294 Base-Backbone interact. energy: 0.775 local terms energy: -88.339949 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.213 (S_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: 306 Temperature: 1.150000 Total energy: -259.946924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.946924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.961909 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -76.847 Base-Backbone interact. energy: -0.452 local terms energy: -87.820438 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -249.856944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.856944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.938233 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -57.200 Base-Backbone interact. energy: -0.363 local terms energy: -79.322339 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.081 (S_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: 306 Temperature: 1.250000 Total energy: -166.783083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.783083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.846137 (E_RNA) where: Base-Base interactions energy: -96.038 where: short stacking energy: -50.059 Base-Backbone interact. energy: 0.660 local terms energy: -71.468082 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -161.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.039286 (E_RNA) where: Base-Base interactions energy: -85.586 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.052 local terms energy: -76.401367 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.153 (S_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: 306 Temperature: 1.350000 Total energy: -162.640195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.640195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.676095 (E_RNA) where: Base-Base interactions energy: -83.491 where: short stacking energy: -48.901 Base-Backbone interact. energy: 0.784 local terms energy: -79.968650 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.036 (S_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: 307 Temperature: 0.900000 Total energy: -328.705658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.705658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.705658 (E_RNA) where: Base-Base interactions energy: -233.034 where: short stacking energy: -74.803 Base-Backbone interact. energy: -1.435 local terms energy: -94.236443 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.766 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -298.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.531302 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.556 local terms energy: -100.369195 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -288.943238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.953430 (E_RNA) where: Base-Base interactions energy: -184.462 where: short stacking energy: -91.738 Base-Backbone interact. energy: -0.360 local terms energy: -104.132172 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -259.627122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.627122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.627122 (E_RNA) where: Base-Base interactions energy: -169.854 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.013 local terms energy: -89.760352 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -25.054 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -287.289576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.289576 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -77.404 Base-Backbone interact. energy: 0.075 local terms energy: -83.331848 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.395 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -253.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.565604 (E_RNA) where: Base-Base interactions energy: -162.613 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.486 local terms energy: -90.466592 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -18.351 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -234.953575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.953575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137894 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -60.716 Base-Backbone interact. energy: -0.215 local terms energy: -77.151230 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.184 (S_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: 307 Temperature: 1.250000 Total energy: -165.993602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.993602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.463195 (E_RNA) where: Base-Base interactions energy: -97.338 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.099 local terms energy: -69.025889 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.470 (S_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: 307 Temperature: 1.300000 Total energy: -159.523739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.523739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590021 (E_RNA) where: Base-Base interactions energy: -90.043 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.489 local terms energy: -69.058167 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.066 (S_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: 307 Temperature: 1.350000 Total energy: -157.371977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.371977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468473 (E_RNA) where: Base-Base interactions energy: -89.910 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.197 local terms energy: -67.360879 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -329.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.532543 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.649 local terms energy: -85.410070 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -14.727 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -300.165359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.165359 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.429 local terms energy: -106.411615 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -26.354 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: 308 Temperature: 1.000000 Total energy: -300.271979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.271979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.272549 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.175 local terms energy: -110.018455 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -274.133501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437999 (E_RNA) where: Base-Base interactions energy: -175.244 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.264 local terms energy: -98.929732 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -267.353762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.353762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.522594 (E_RNA) where: Base-Base interactions energy: -182.498 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.377 local terms energy: -84.647626 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.169 (S_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: 308 Temperature: 1.150000 Total energy: -234.052601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.052601 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.233 local terms energy: -81.778335 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -13.377 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -219.030494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.227369 (E_RNA) where: Base-Base interactions energy: -137.298 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.306 local terms energy: -81.623633 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -179.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.057813 (E_RNA) where: Base-Base interactions energy: -104.623 where: short stacking energy: -64.886 Base-Backbone interact. energy: -0.383 local terms energy: -75.051925 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.120 (S_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: 308 Temperature: 1.300000 Total energy: -156.667440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.667440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.930924 (E_RNA) where: Base-Base interactions energy: -96.722 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.593 local terms energy: -59.616394 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.263 (S_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: 308 Temperature: 1.350000 Total energy: -158.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.119985 (E_RNA) where: Base-Base interactions energy: -94.436 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.431 local terms energy: -63.252953 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -326.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.733795 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.593 local terms energy: -89.863993 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.071 (S_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: 309 Temperature: 0.950000 Total energy: -304.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.945855 (E_RNA) where: Base-Base interactions energy: -205.797 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.891 local terms energy: -98.257251 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -281.033177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.103111 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -87.210 Base-Backbone interact. energy: 1.168 local terms energy: -99.418921 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -289.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.549590 (E_RNA) where: Base-Base interactions energy: -199.775 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.346 local terms energy: -89.428406 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -17.621 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -271.827850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.827850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.863126 (E_RNA) where: Base-Base interactions energy: -179.300 where: short stacking energy: -88.985 Base-Backbone interact. energy: -1.548 local terms energy: -91.015453 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -239.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.108086 (E_RNA) where: Base-Base interactions energy: -158.255 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.309 local terms energy: -81.544299 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.288 (S_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: 309 Temperature: 1.200000 Total energy: -250.766653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.766653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798639 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -67.706 Base-Backbone interact. energy: 0.875 local terms energy: -78.795667 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -206.462285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.462285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.541505 (E_RNA) where: Base-Base interactions energy: -131.103 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.303 local terms energy: -75.136417 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.079 (S_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: 309 Temperature: 1.300000 Total energy: -155.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.258955 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -40.872 Base-Backbone interact. energy: 1.779 local terms energy: -58.753908 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: 4.133 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.031 (S_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: 309 Temperature: 1.350000 Total energy: -133.543205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.543205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.450881 (E_RNA) where: Base-Base interactions energy: -63.492 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.187 local terms energy: -71.771869 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 1.908 (S_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: 310 Temperature: 0.900000 Total energy: -322.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.428962 (E_RNA) where: Base-Base interactions energy: -224.477 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.958 local terms energy: -96.993828 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.031 (S_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: 310 Temperature: 0.950000 Total energy: -302.843243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.912500 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -89.893 Base-Backbone interact. energy: -0.216 local terms energy: -97.303386 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -282.679291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.679291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679291 (E_RNA) where: Base-Base interactions energy: -185.560 where: short stacking energy: -86.251 Base-Backbone interact. energy: 2.179 local terms energy: -99.298171 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.006 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -284.365814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.365814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.481350 (E_RNA) where: Base-Base interactions energy: -189.931 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.593 local terms energy: -93.957476 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.116 (S_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: 310 Temperature: 1.100000 Total energy: -239.876351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.876351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.902881 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -62.846 Base-Backbone interact. energy: -0.875 local terms energy: -80.317741 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.027 (S_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: 310 Temperature: 1.150000 Total energy: -243.078286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.078286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.629095 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -69.120 Base-Backbone interact. energy: 0.526 local terms energy: -91.985801 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.551 (S_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: 310 Temperature: 1.200000 Total energy: -217.683959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.683959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.009979 (E_RNA) where: Base-Base interactions energy: -145.157 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.145 local terms energy: -72.708120 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -240.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.852168 (E_RNA) where: Base-Base interactions energy: -157.569 where: short stacking energy: -70.512 Base-Backbone interact. energy: 1.935 local terms energy: -85.217450 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.363 (S_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: 310 Temperature: 1.300000 Total energy: -159.024570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.024570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.024570 (E_RNA) where: Base-Base interactions energy: -99.357 where: short stacking energy: -37.479 Base-Backbone interact. energy: -0.319 local terms energy: -59.349133 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -2.460 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -140.447500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.447500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.619600 (E_RNA) where: Base-Base interactions energy: -78.298 where: short stacking energy: -36.451 Base-Backbone interact. energy: 0.284 local terms energy: -62.605356 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.172 (S_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: 311 Temperature: 0.900000 Total energy: -318.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.201297 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -72.622 Base-Backbone interact. energy: -1.469 local terms energy: -90.321270 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -298.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.470344 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.660 local terms energy: -101.414468 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -293.081841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.081841 (E_RNA) where: Base-Base interactions energy: -187.221 where: short stacking energy: -86.531 Base-Backbone interact. energy: -0.161 local terms energy: -105.699485 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.700 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -287.152151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.152151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.209547 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -74.921 Base-Backbone interact. energy: 0.967 local terms energy: -90.686976 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.057 (S_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: 311 Temperature: 1.100000 Total energy: -270.489859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.489859 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.446 local terms energy: -90.166728 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -17.908 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -257.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.824313 (E_RNA) where: Base-Base interactions energy: -170.810 where: short stacking energy: -58.403 Base-Backbone interact. energy: -1.811 local terms energy: -85.202965 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.004 (S_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: 311 Temperature: 1.200000 Total energy: -182.535960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.535960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.591852 (E_RNA) where: Base-Base interactions energy: -93.771 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.240 local terms energy: -88.580538 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -170.776703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.776703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.798471 (E_RNA) where: Base-Base interactions energy: -93.253 where: short stacking energy: -48.235 Base-Backbone interact. energy: 0.670 local terms energy: -78.215871 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.022 (S_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: 311 Temperature: 1.300000 Total energy: -161.382399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.382399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.544097 (E_RNA) where: Base-Base interactions energy: -98.081 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.342 local terms energy: -63.121575 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.162 (S_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: 311 Temperature: 1.350000 Total energy: -143.553318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.553318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.629762 (E_RNA) where: Base-Base interactions energy: -77.407 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.120 local terms energy: -66.102748 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.076 (S_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: 312 Temperature: 0.900000 Total energy: -326.046406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122612 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -81.248 Base-Backbone interact. energy: 1.221 local terms energy: -89.611553 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -286.035924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.035924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.131552 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -78.541 Base-Backbone interact. energy: -1.635 local terms energy: -91.994593 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.096 (S_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: 312 Temperature: 1.000000 Total energy: -287.766428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.766428 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.206 local terms energy: -101.690160 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -22.071 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -299.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.721238 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.322 local terms energy: -92.238536 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.156 (S_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: 312 Temperature: 1.100000 Total energy: -276.830045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004337 (E_RNA) where: Base-Base interactions energy: -186.449 where: short stacking energy: -79.649 Base-Backbone interact. energy: -1.471 local terms energy: -89.084104 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -258.442278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.442278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488861 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -73.792 Base-Backbone interact. energy: -0.724 local terms energy: -86.176206 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.047 (S_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: 312 Temperature: 1.200000 Total energy: -174.595931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.595931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.603967 (E_RNA) where: Base-Base interactions energy: -101.216 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.009 local terms energy: -73.378941 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -170.848532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.848532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.859575 (E_RNA) where: Base-Base interactions energy: -89.287 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.414 local terms energy: -81.158581 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.011 (S_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: 312 Temperature: 1.300000 Total energy: -154.949461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.949461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.270145 (E_RNA) where: Base-Base interactions energy: -78.724 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.380 local terms energy: -76.165298 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.321 (S_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: 312 Temperature: 1.350000 Total energy: -141.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.482915 (E_RNA) where: Base-Base interactions energy: -83.900 where: short stacking energy: -49.780 Base-Backbone interact. energy: 0.530 local terms energy: -59.112020 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: 2.614 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.719 (S_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: 313 Temperature: 0.900000 Total energy: -324.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320082 (E_RNA) where: Base-Base interactions energy: -233.742 where: short stacking energy: -73.112 Base-Backbone interact. energy: 0.426 local terms energy: -91.003604 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -280.861236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.861236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.861236 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.060 local terms energy: -101.914395 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -24.073 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -285.175303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.312252 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.859 local terms energy: -98.220203 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.137 (S_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: 313 Temperature: 1.050000 Total energy: -280.989488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007301 (E_RNA) where: Base-Base interactions energy: -184.418 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.734 local terms energy: -95.856061 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -263.465797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.465797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566559 (E_RNA) where: Base-Base interactions energy: -181.967 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.661 local terms energy: -80.938019 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -280.862139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.862139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862139 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.690 local terms energy: -94.712561 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -26.606 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -174.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.133488 (E_RNA) where: Base-Base interactions energy: -104.397 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.062 local terms energy: -70.674779 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.433 (S_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: 313 Temperature: 1.250000 Total energy: -154.004476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.004476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.498967 (E_RNA) where: Base-Base interactions energy: -72.957 where: short stacking energy: -44.990 Base-Backbone interact. energy: 0.184 local terms energy: -81.725317 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -152.859575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.859575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.902470 (E_RNA) where: Base-Base interactions energy: -77.095 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.456 local terms energy: -75.351569 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.043 (S_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: 313 Temperature: 1.350000 Total energy: -148.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.955851 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.119 local terms energy: -68.253759 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -296.669853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.669853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685978 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.317 local terms energy: -103.492427 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.016 (S_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: -317.306108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.306108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438884 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.898 local terms energy: -85.841312 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -296.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.172600 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.587 local terms energy: -98.036405 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.118 (S_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: 314 Temperature: 1.050000 Total energy: -281.773800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.773800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.788662 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.399 local terms energy: -92.541701 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.015 (S_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: 314 Temperature: 1.100000 Total energy: -283.787743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.787743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.863529 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.678 local terms energy: -89.786934 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -276.633219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.633219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637558 (E_RNA) where: Base-Base interactions energy: -187.745 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.031 local terms energy: -88.860949 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -179.829201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.829201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.004591 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -51.147 Base-Backbone interact. energy: -0.460 local terms energy: -82.757182 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -171.107277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.107277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.389692 (E_RNA) where: Base-Base interactions energy: -101.343 where: short stacking energy: -59.721 Base-Backbone interact. energy: 0.085 local terms energy: -70.131572 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.282 (S_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: 314 Temperature: 1.300000 Total energy: -147.268421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.268421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268421 (E_RNA) where: Base-Base interactions energy: -77.871 where: short stacking energy: -30.757 Base-Backbone interact. energy: -0.497 local terms energy: -68.900524 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -5.054 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -147.336906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.336906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.640643 (E_RNA) where: Base-Base interactions energy: -72.494 where: short stacking energy: -34.108 Base-Backbone interact. energy: 0.193 local terms energy: -75.338845 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -302.605842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.605842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.605842 (E_RNA) where: Base-Base interactions energy: -199.088 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.276 local terms energy: -103.240856 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -328.567327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.567327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.702496 (E_RNA) where: Base-Base interactions energy: -226.871 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.303 local terms energy: -101.528760 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -295.097696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.097696 (E_RNA) where: Base-Base interactions energy: -193.478 where: short stacking energy: -79.837 Base-Backbone interact. energy: -2.066 local terms energy: -99.554323 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -23.274 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: 315 Temperature: 1.050000 Total energy: -284.691580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.691580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.691580 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.429 local terms energy: -81.404030 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -13.502 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -280.765815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.765815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765815 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.169 local terms energy: -92.920006 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -272.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286152 (E_RNA) where: Base-Base interactions energy: -181.178 where: short stacking energy: -74.651 Base-Backbone interact. energy: 1.087 local terms energy: -92.195201 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -173.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.959299 (E_RNA) where: Base-Base interactions energy: -107.559 where: short stacking energy: -64.870 Base-Backbone interact. energy: 0.676 local terms energy: -67.076611 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -11.475 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -163.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.448799 (E_RNA) where: Base-Base interactions energy: -87.716 where: short stacking energy: -53.007 Base-Backbone interact. energy: -1.379 local terms energy: -74.353763 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.389 (S_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: 315 Temperature: 1.300000 Total energy: -135.541329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.541329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.541329 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.276 local terms energy: -62.611913 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -1.854 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -154.458168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.558970 (E_RNA) where: Base-Base interactions energy: -85.238 where: short stacking energy: -40.857 Base-Backbone interact. energy: 0.021 local terms energy: -69.342156 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -304.469441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.469441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.811995 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -92.694 Base-Backbone interact. energy: -0.191 local terms energy: -108.360939 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.343 (S_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: -324.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.075579 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.690 local terms energy: -101.033428 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -299.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.310114 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.696 local terms energy: -95.376742 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -287.485192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.485192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661529 (E_RNA) where: Base-Base interactions energy: -191.529 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.934 local terms energy: -95.199185 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. 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: -268.159273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.159273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.159273 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -65.752 Base-Backbone interact. energy: -1.425 local terms energy: -86.343847 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -18.010 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -283.051220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.051220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.101866 (E_RNA) where: Base-Base interactions energy: -182.060 where: short stacking energy: -83.241 Base-Backbone interact. energy: 1.081 local terms energy: -102.122433 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.051 (S_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: 316 Temperature: 1.200000 Total energy: -170.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.255978 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.090 local terms energy: -75.555500 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -12.924 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -190.345081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.406399 (E_RNA) where: Base-Base interactions energy: -97.069 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.237 local terms energy: -93.100967 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -152.092210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.092210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.176529 (E_RNA) where: Base-Base interactions energy: -90.717 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.175 local terms energy: -61.284510 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.084 (S_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: 316 Temperature: 1.350000 Total energy: -154.971546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.971546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.974136 (E_RNA) where: Base-Base interactions energy: -82.831 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.098 local terms energy: -72.044938 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -306.907552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.907552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910292 (E_RNA) where: Base-Base interactions energy: -205.961 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.544 local terms energy: -100.405917 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -300.720116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720116 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.734 local terms energy: -97.426580 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.435 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -321.184019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.184019 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.902 local terms energy: -94.899943 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -20.119 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: 317 Temperature: 1.050000 Total energy: -285.720218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.770529 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -69.430 Base-Backbone interact. energy: 0.212 local terms energy: -93.279948 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -267.572283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.572283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.643819 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -60.716 Base-Backbone interact. energy: -0.252 local terms energy: -84.029554 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -263.078052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.078052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.152528 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -63.681 Base-Backbone interact. energy: -1.095 local terms energy: -83.317381 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.074 (S_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: 317 Temperature: 1.200000 Total energy: -169.291069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.436626 (E_RNA) where: Base-Base interactions energy: -96.797 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.512 local terms energy: -72.127413 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.146 (S_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: 317 Temperature: 1.250000 Total energy: -172.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.345467 (E_RNA) where: Base-Base interactions energy: -100.106 where: short stacking energy: -54.716 Base-Backbone interact. energy: 1.268 local terms energy: -73.507491 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -8.245 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -148.515485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.515485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.623880 (E_RNA) where: Base-Base interactions energy: -82.114 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.345 local terms energy: -66.164776 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.108 (S_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: 317 Temperature: 1.350000 Total energy: -142.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.899738 (E_RNA) where: Base-Base interactions energy: -77.114 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.257 local terms energy: -65.528301 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -308.668861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.668861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706117 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -91.068 Base-Backbone interact. energy: 0.344 local terms energy: -105.189743 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -298.917017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.917017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.917017 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -83.490 Base-Backbone interact. energy: 0.956 local terms energy: -102.007557 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -20.298 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -320.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389732 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.649 local terms energy: -98.201610 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -24.629 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: 318 Temperature: 1.050000 Total energy: -278.323906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323906 (E_RNA) where: Base-Base interactions energy: -184.230 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.868 local terms energy: -93.226006 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -20.852 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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -277.214182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.214182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.214182 (E_RNA) where: Base-Base interactions energy: -181.417 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.439 local terms energy: -95.357857 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.846 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -258.405059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.405059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.567122 (E_RNA) where: Base-Base interactions energy: -170.332 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.284 local terms energy: -87.951320 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.162 (S_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: 318 Temperature: 1.200000 Total energy: -173.178506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.178506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.281745 (E_RNA) where: Base-Base interactions energy: -94.552 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.131 local terms energy: -78.599255 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -151.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.797302 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -42.435 Base-Backbone interact. energy: 0.640 local terms energy: -66.893947 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.021 (S_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: 318 Temperature: 1.300000 Total energy: -160.720845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.720845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.946095 (E_RNA) where: Base-Base interactions energy: -91.251 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.082 local terms energy: -69.613021 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.225 (S_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: 318 Temperature: 1.350000 Total energy: -148.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.807706 (E_RNA) where: Base-Base interactions energy: -77.806 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.114 local terms energy: -70.887504 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -301.212406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.231632 (E_RNA) where: Base-Base interactions energy: -202.053 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.891 local terms energy: -98.288209 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.019 (S_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: -325.066486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103268 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -80.274 Base-Backbone interact. energy: 0.012 local terms energy: -101.200159 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -286.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.529151 (E_RNA) where: Base-Base interactions energy: -192.629 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.771 local terms energy: -93.129609 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -298.573244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573244 (E_RNA) where: Base-Base interactions energy: -202.882 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.282 local terms energy: -95.409167 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -293.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.397864 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.654 local terms energy: -90.795279 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -260.939275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.939275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950094 (E_RNA) where: Base-Base interactions energy: -174.995 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.570 local terms energy: -85.384810 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.011 (S_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: 319 Temperature: 1.200000 Total energy: -184.732414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.732414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.769882 (E_RNA) where: Base-Base interactions energy: -91.905 where: short stacking energy: -49.177 Base-Backbone interact. energy: -0.177 local terms energy: -92.688222 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.037 (S_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: 319 Temperature: 1.250000 Total energy: -154.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438318 (E_RNA) where: Base-Base interactions energy: -87.614 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.412 local terms energy: -66.412134 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -174.031835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.031835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.031835 (E_RNA) where: Base-Base interactions energy: -100.027 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.118 local terms energy: -73.886439 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -11.721 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -157.844882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.844882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.844882 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -47.938 Base-Backbone interact. energy: 1.726 local terms energy: -70.998554 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -4.631 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -325.197560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.197560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211266 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.571 local terms energy: -93.880221 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -302.818409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.818409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.287812 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.862 local terms energy: -102.913214 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -289.015722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015722 (E_RNA) where: Base-Base interactions energy: -197.726 where: short stacking energy: -75.283 Base-Backbone interact. energy: -0.167 local terms energy: -91.122836 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.573 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -281.429505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.429505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.452625 (E_RNA) where: Base-Base interactions energy: -196.623 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.422 local terms energy: -84.406726 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.023 (S_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: 320 Temperature: 1.100000 Total energy: -288.896356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.896356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.120772 (E_RNA) where: Base-Base interactions energy: -198.424 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.087 local terms energy: -90.609646 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -246.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.891555 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -62.248 Base-Backbone interact. energy: 1.348 local terms energy: -86.417364 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.056 (S_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: 320 Temperature: 1.200000 Total energy: -168.536148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.595617 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.264 local terms energy: -79.950724 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.059 (S_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: 320 Temperature: 1.250000 Total energy: -174.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.281308 (E_RNA) where: Base-Base interactions energy: -91.599 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.246 local terms energy: -82.436305 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -159.921609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.921609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.009347 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -52.755 Base-Backbone interact. energy: 0.036 local terms energy: -68.177864 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.088 (S_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: 320 Temperature: 1.350000 Total energy: -156.346789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.346789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.346789 (E_RNA) where: Base-Base interactions energy: -89.172 where: short stacking energy: -41.651 Base-Backbone interact. energy: 1.044 local terms energy: -68.218516 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -5.605 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -325.827802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.827802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.840838 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.445 local terms energy: -95.076369 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -296.113922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.113922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113922 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -80.152 Base-Backbone interact. energy: 0.853 local terms energy: -89.071804 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -19.184 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -280.074992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.074992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074992 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -72.677 Base-Backbone interact. energy: -0.284 local terms energy: -85.852883 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -19.057 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -286.555930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.555930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555930 (E_RNA) where: Base-Base interactions energy: -199.506 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.438 local terms energy: -86.611910 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -270.782158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.782158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785933 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.464 local terms energy: -83.974909 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -253.146846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.146846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.189822 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -62.813 Base-Backbone interact. energy: -1.038 local terms energy: -84.022775 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.043 (S_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: 321 Temperature: 1.200000 Total energy: -162.137936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.137936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.451327 (E_RNA) where: Base-Base interactions energy: -85.133 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.755 local terms energy: -76.562548 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -175.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.715155 (E_RNA) where: Base-Base interactions energy: -95.078 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.318 local terms energy: -80.319895 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -169.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.043712 (E_RNA) where: Base-Base interactions energy: -91.233 where: short stacking energy: -44.037 Base-Backbone interact. energy: 1.491 local terms energy: -79.301407 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -10.276 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -148.676578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.676578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.702495 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.232 local terms energy: -76.353272 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -326.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.679225 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -90.459 Base-Backbone interact. energy: 1.628 local terms energy: -99.421531 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -311.384071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.416292 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.461 local terms energy: -103.425580 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -293.725743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.725743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.725743 (E_RNA) where: Base-Base interactions energy: -201.159 where: short stacking energy: -82.880 Base-Backbone interact. energy: 0.471 local terms energy: -93.037657 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.690 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -272.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.310110 (E_RNA) where: Base-Base interactions energy: -184.789 where: short stacking energy: -78.758 Base-Backbone interact. energy: 0.135 local terms energy: -87.656713 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -269.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845113 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -67.661 Base-Backbone interact. energy: 1.628 local terms energy: -87.137224 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -259.996526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.996526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.136498 (E_RNA) where: Base-Base interactions energy: -175.751 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.717 local terms energy: -83.669169 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.140 (S_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: 322 Temperature: 1.200000 Total energy: -165.705568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.705568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.712773 (E_RNA) where: Base-Base interactions energy: -93.541 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.095 local terms energy: -72.076328 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -158.082505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.082505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.341737 (E_RNA) where: Base-Base interactions energy: -81.626 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.145 local terms energy: -76.571037 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.259 (S_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: 322 Temperature: 1.300000 Total energy: -148.081731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.081731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.480768 (E_RNA) where: Base-Base interactions energy: -76.793 where: short stacking energy: -42.886 Base-Backbone interact. energy: 0.955 local terms energy: -72.642789 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -162.822671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.822671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.950108 (E_RNA) where: Base-Base interactions energy: -91.048 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.650 local terms energy: -71.251571 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -328.005769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.005769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.005769 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.964 local terms energy: -93.883443 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -298.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.254589 (E_RNA) where: Base-Base interactions energy: -207.100 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.286 local terms energy: -90.869424 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -295.959903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.959903 (E_RNA) where: Base-Base interactions energy: -198.690 where: short stacking energy: -77.805 Base-Backbone interact. energy: -0.406 local terms energy: -96.863712 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -21.348 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -282.444112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463493 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.853 local terms energy: -98.931504 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.019 (S_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: 323 Temperature: 1.100000 Total energy: -280.143444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.422992 (E_RNA) where: Base-Base interactions energy: -191.882 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.540 local terms energy: -88.001621 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -271.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089926 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.780 local terms energy: -85.961349 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.220 (S_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: 323 Temperature: 1.200000 Total energy: -181.579322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.579322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.672822 (E_RNA) where: Base-Base interactions energy: -98.298 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.335 local terms energy: -83.039206 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.093 (S_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: 323 Temperature: 1.250000 Total energy: -189.977496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.036593 (E_RNA) where: Base-Base interactions energy: -121.725 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.186 local terms energy: -68.125554 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -159.212999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.212999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240974 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -46.249 Base-Backbone interact. energy: 0.557 local terms energy: -69.593340 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -154.630742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.630742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.675052 (E_RNA) where: Base-Base interactions energy: -73.488 where: short stacking energy: -42.884 Base-Backbone interact. energy: 0.381 local terms energy: -81.567339 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -314.842420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.842420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.842420 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -79.771 Base-Backbone interact. energy: 1.029 local terms energy: -98.499551 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -291.818604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.818604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.818604 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.689 local terms energy: -88.270992 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -17.422 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -307.270083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.270083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.270083 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.470 local terms energy: -94.043204 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -22.894 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -290.651143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.651143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.651143 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -78.523 Base-Backbone interact. energy: -1.936 local terms energy: -97.410169 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -21.819 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -268.085200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.085200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.156000 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.364 local terms energy: -84.320696 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.071 (S_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: 324 Temperature: 1.150000 Total energy: -270.350561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.350561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573517 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -68.871 Base-Backbone interact. energy: 0.907 local terms energy: -88.498165 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -218.719790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.774333 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -56.375 Base-Backbone interact. energy: -0.011 local terms energy: -87.060625 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.055 (S_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: 324 Temperature: 1.250000 Total energy: -181.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.406538 (E_RNA) where: Base-Base interactions energy: -97.848 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.348 local terms energy: -83.211323 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.093 (S_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: 324 Temperature: 1.300000 Total energy: -170.305951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.029787 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.658 local terms energy: -78.510065 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.724 (S_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: 324 Temperature: 1.350000 Total energy: -161.149740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.149740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.491047 (E_RNA) where: Base-Base interactions energy: -87.819 where: short stacking energy: -45.926 Base-Backbone interact. energy: 0.205 local terms energy: -73.876512 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -310.070729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.179208 (E_RNA) where: Base-Base interactions energy: -215.856 where: short stacking energy: -78.559 Base-Backbone interact. energy: -1.018 local terms energy: -93.305280 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -305.435514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.435514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.481449 (E_RNA) where: Base-Base interactions energy: -207.074 where: short stacking energy: -92.344 Base-Backbone interact. energy: -1.151 local terms energy: -97.256619 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -297.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902143 (E_RNA) where: Base-Base interactions energy: -193.316 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.513 local terms energy: -104.073203 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.749 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -281.957061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.957061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.995276 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -67.495 Base-Backbone interact. energy: 1.086 local terms energy: -86.751524 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.038 (S_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: 325 Temperature: 1.100000 Total energy: -279.009715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.009715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.009715 (E_RNA) where: Base-Base interactions energy: -186.757 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.228 local terms energy: -92.025606 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -21.219 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -268.778375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.778375 (E_RNA) where: Base-Base interactions energy: -187.566 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.238 local terms energy: -80.974318 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -186.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.074248 (E_RNA) where: Base-Base interactions energy: -103.064 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.078 local terms energy: -83.932210 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.209 (S_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: 325 Temperature: 1.250000 Total energy: -165.787808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.825369 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -57.661 Base-Backbone interact. energy: 2.348 local terms energy: -67.510993 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -160.060645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.130922 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -41.681 Base-Backbone interact. energy: 0.153 local terms energy: -73.428334 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.070 (S_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: 325 Temperature: 1.350000 Total energy: -154.572549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.572549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.653248 (E_RNA) where: Base-Base interactions energy: -85.113 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.408 local terms energy: -69.132754 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.081 (S_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: 326 Temperature: 0.900000 Total energy: -308.220243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.220243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.220243 (E_RNA) where: Base-Base interactions energy: -206.532 where: short stacking energy: -79.574 Base-Backbone interact. energy: 1.433 local terms energy: -103.121641 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -301.020302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.020302 (E_RNA) where: Base-Base interactions energy: -196.655 where: short stacking energy: -76.187 Base-Backbone interact. energy: -1.084 local terms energy: -103.281563 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -18.394 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -289.918390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.918390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.017076 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.010 local terms energy: -93.705607 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -288.871511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.871511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.871511 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -74.916 Base-Backbone interact. energy: -0.386 local terms energy: -88.384818 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.650 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -278.202748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.202748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.202748 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -69.898 Base-Backbone interact. energy: -1.347 local terms energy: -78.984652 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -9.657 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -268.533614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.648199 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.884 local terms energy: -87.021167 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.115 (S_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: 326 Temperature: 1.200000 Total energy: -160.685856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.685856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.799824 (E_RNA) where: Base-Base interactions energy: -95.495 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.358 local terms energy: -64.947493 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.114 (S_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: 326 Temperature: 1.250000 Total energy: -195.519980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.519980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.571188 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -54.841 Base-Backbone interact. energy: 0.603 local terms energy: -61.862860 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -152.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.752209 (E_RNA) where: Base-Base interactions energy: -96.841 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.148 local terms energy: -55.763387 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -1.205 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.084 (S_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: 326 Temperature: 1.350000 Total energy: -169.382943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.382943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.396354 (E_RNA) where: Base-Base interactions energy: -90.270 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.283 local terms energy: -78.843488 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.013 (S_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: 327 Temperature: 0.900000 Total energy: -303.678835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.714589 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -82.305 Base-Backbone interact. energy: 0.540 local terms energy: -100.863695 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.036 (S_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: 327 Temperature: 0.950000 Total energy: -303.313553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.313553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.313553 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.388 local terms energy: -90.783263 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -21.168 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: 327 Temperature: 1.000000 Total energy: -295.085252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.085252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.657206 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -76.348 Base-Backbone interact. energy: 0.023 local terms energy: -98.842217 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -284.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.749510 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.018 local terms energy: -93.911796 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -20.559 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -285.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.049053 (E_RNA) where: Base-Base interactions energy: -204.383 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.361 local terms energy: -81.304876 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -264.723057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.723057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.723057 (E_RNA) where: Base-Base interactions energy: -176.691 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.381 local terms energy: -87.650905 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -171.353701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.353701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.353701 (E_RNA) where: Base-Base interactions energy: -90.753 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.393 local terms energy: -80.208212 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -6.117 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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -198.421958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.421958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.421958 (E_RNA) where: Base-Base interactions energy: -122.303 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.048 local terms energy: -76.070323 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -189.834836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.834836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.064303 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.059 local terms energy: -70.097596 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.229 (S_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: 327 Temperature: 1.350000 Total energy: -152.146317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.146317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.175576 (E_RNA) where: Base-Base interactions energy: -96.771 where: short stacking energy: -42.699 Base-Backbone interact. energy: -0.242 local terms energy: -55.162218 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -323.498005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.521319 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -89.160 Base-Backbone interact. energy: -1.051 local terms energy: -97.278064 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.023 (S_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: 328 Temperature: 0.950000 Total energy: -307.813262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.813262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828297 (E_RNA) where: Base-Base interactions energy: -210.502 where: short stacking energy: -84.008 Base-Backbone interact. energy: 0.676 local terms energy: -98.002606 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -293.513891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.513891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.577366 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -83.761 Base-Backbone interact. energy: 0.621 local terms energy: -97.358766 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.063 (S_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: 328 Temperature: 1.050000 Total energy: -270.650450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.774010 (E_RNA) where: Base-Base interactions energy: -182.570 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.496 local terms energy: -87.707660 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -281.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.601606 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -64.132 Base-Backbone interact. energy: 0.558 local terms energy: -83.919854 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -270.613570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.613570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.613570 (E_RNA) where: Base-Base interactions energy: -184.641 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.483 local terms energy: -85.489519 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -187.447370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699382 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -59.633 Base-Backbone interact. energy: 5.514 local terms energy: -75.762874 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.252 (S_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: 328 Temperature: 1.250000 Total energy: -163.446888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.446888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.456277 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -42.861 Base-Backbone interact. energy: -0.371 local terms energy: -75.465442 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -169.835902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.835902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.964126 (E_RNA) where: Base-Base interactions energy: -91.018 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.371 local terms energy: -78.574948 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.128 (S_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: 328 Temperature: 1.350000 Total energy: -157.535032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.535032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.619090 (E_RNA) where: Base-Base interactions energy: -88.225 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.416 local terms energy: -68.978255 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -310.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.592319 (E_RNA) where: Base-Base interactions energy: -206.052 where: short stacking energy: -79.652 Base-Backbone interact. energy: 0.369 local terms energy: -104.909393 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.008 (S_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: 329 Temperature: 0.950000 Total energy: -309.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.524781 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -80.096 Base-Backbone interact. energy: 0.012 local terms energy: -96.575977 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -307.722739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.722739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.945068 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.750 local terms energy: -97.056401 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.222 (S_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: 329 Temperature: 1.050000 Total energy: -277.213624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.213624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.657817 (E_RNA) where: Base-Base interactions energy: -190.221 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.269 local terms energy: -87.167879 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -270.020685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.084956 (E_RNA) where: Base-Base interactions energy: -189.257 where: short stacking energy: -72.644 Base-Backbone interact. energy: -1.507 local terms energy: -79.321307 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -282.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.707417 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.298 local terms energy: -85.665998 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.134 (S_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: 329 Temperature: 1.200000 Total energy: -201.696990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.696990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782726 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -62.679 Base-Backbone interact. energy: -0.355 local terms energy: -76.266573 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -154.540636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.540636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.540636 (E_RNA) where: Base-Base interactions energy: -84.384 where: short stacking energy: -46.070 Base-Backbone interact. energy: -0.123 local terms energy: -70.032933 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -5.837 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -154.868790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991924 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -44.772 Base-Backbone interact. energy: 0.450 local terms energy: -69.651379 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.123 (S_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: 329 Temperature: 1.350000 Total energy: -148.618385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.618385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.734040 (E_RNA) where: Base-Base interactions energy: -83.605 where: short stacking energy: -34.283 Base-Backbone interact. energy: 0.226 local terms energy: -65.355324 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -306.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.991909 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -82.326 Base-Backbone interact. energy: -1.436 local terms energy: -94.569761 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.010 (S_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: 330 Temperature: 0.950000 Total energy: -299.036359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.036359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.071608 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.443 local terms energy: -94.558723 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -291.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.834821 (E_RNA) where: Base-Base interactions energy: -196.558 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.900 local terms energy: -94.376874 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -22.733 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -306.601403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.601403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.841821 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.453 local terms energy: -107.094520 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -277.540097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.540097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.584753 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.555 local terms energy: -88.061215 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -263.250178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.250178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.310360 (E_RNA) where: Base-Base interactions energy: -178.008 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.245 local terms energy: -85.057741 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.060 (S_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: 330 Temperature: 1.200000 Total energy: -213.792443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.946293 (E_RNA) where: Base-Base interactions energy: -138.032 where: short stacking energy: -63.091 Base-Backbone interact. energy: -0.742 local terms energy: -75.173072 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -162.413553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.413553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.576392 (E_RNA) where: Base-Base interactions energy: -89.152 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.548 local terms energy: -72.876060 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.163 (S_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: 330 Temperature: 1.300000 Total energy: -185.317856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.317856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.347688 (E_RNA) where: Base-Base interactions energy: -120.404 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.609 local terms energy: -64.335534 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -142.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725234 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.161 local terms energy: -73.925632 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -7.509 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: 331 Temperature: 0.900000 Total energy: -306.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407234 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.743 local terms energy: -105.700464 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -302.882276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.882276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.882276 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.267 local terms energy: -99.135128 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.817 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -289.178437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.178437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217802 (E_RNA) where: Base-Base interactions energy: -198.411 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.179 local terms energy: -90.627783 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.039 (S_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: 331 Temperature: 1.050000 Total energy: -295.243099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.249908 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.572 local terms energy: -97.512358 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -292.068458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.104247 (E_RNA) where: Base-Base interactions energy: -196.796 where: short stacking energy: -71.187 Base-Backbone interact. energy: 1.225 local terms energy: -96.533927 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.036 (S_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: 331 Temperature: 1.150000 Total energy: -264.555499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.555499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.707403 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.575 local terms energy: -92.250547 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.152 (S_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: -198.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.527167 (E_RNA) where: Base-Base interactions energy: -120.489 where: short stacking energy: -56.634 Base-Backbone interact. energy: 2.418 local terms energy: -80.456384 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.074 (S_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: 331 Temperature: 1.250000 Total energy: -169.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.736382 (E_RNA) where: Base-Base interactions energy: -103.178 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.522 local terms energy: -66.036331 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -164.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.607251 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.429 local terms energy: -64.774201 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -144.224029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.224029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.224029 (E_RNA) where: Base-Base interactions energy: -79.402 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.121 local terms energy: -64.701293 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -4.424 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: 332 Temperature: 0.900000 Total energy: -308.331223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.331223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.385686 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -85.218 Base-Backbone interact. energy: -1.319 local terms energy: -92.706013 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -297.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732205 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.652 local terms energy: -97.120580 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -283.257054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.257054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.321809 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -85.233 Base-Backbone interact. energy: -0.611 local terms energy: -90.057537 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -288.557390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.557390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.557390 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -83.303 Base-Backbone interact. energy: -0.254 local terms energy: -92.169628 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -289.510188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.510188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597243 (E_RNA) where: Base-Base interactions energy: -196.414 where: short stacking energy: -75.033 Base-Backbone interact. energy: 1.141 local terms energy: -94.323699 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.087 (S_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: 332 Temperature: 1.150000 Total energy: -228.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.250478 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -59.685 Base-Backbone interact. energy: -1.422 local terms energy: -79.587849 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.236 (S_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: 332 Temperature: 1.200000 Total energy: -169.899130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.899130 (E_RNA) where: Base-Base interactions energy: -95.714 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.059 local terms energy: -74.126234 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -9.393 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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -165.158491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.158491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.410052 (E_RNA) where: Base-Base interactions energy: -104.852 where: short stacking energy: -52.880 Base-Backbone interact. energy: 0.461 local terms energy: -61.018578 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -159.427541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.583988 (E_RNA) where: Base-Base interactions energy: -73.806 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.188 local terms energy: -85.590000 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -162.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.137591 (E_RNA) where: Base-Base interactions energy: -92.920 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.429 local terms energy: -68.788347 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -3.472 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: 333 Temperature: 0.900000 Total energy: -311.811914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.811914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.811914 (E_RNA) where: Base-Base interactions energy: -213.543 where: short stacking energy: -79.926 Base-Backbone interact. energy: -1.012 local terms energy: -97.256827 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -291.270725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.270725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.270725 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.190 local terms energy: -101.359619 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -25.811 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -292.301877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.485848 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.366 local terms energy: -96.253579 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.184 (S_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: 333 Temperature: 1.050000 Total energy: -294.569976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.624431 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.784 local terms energy: -93.961890 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.054 (S_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: 333 Temperature: 1.100000 Total energy: -280.918901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.918901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.918901 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -66.673 Base-Backbone interact. energy: 0.204 local terms energy: -88.504990 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -232.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.761165 (E_RNA) where: Base-Base interactions energy: -143.386 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.007 local terms energy: -89.368337 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.017 (S_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: 333 Temperature: 1.200000 Total energy: -165.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.876200 (E_RNA) where: Base-Base interactions energy: -94.317 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.224 local terms energy: -71.335232 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.027 (S_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: 333 Temperature: 1.250000 Total energy: -164.820676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.820676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.918699 (E_RNA) where: Base-Base interactions energy: -93.418 where: short stacking energy: -53.291 Base-Backbone interact. energy: 0.788 local terms energy: -72.289604 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -158.367253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.367253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.369272 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.029 local terms energy: -71.801751 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -165.807584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.807584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.851915 (E_RNA) where: Base-Base interactions energy: -85.730 where: short stacking energy: -50.359 Base-Backbone interact. energy: -0.108 local terms energy: -80.014343 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -306.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929695 (E_RNA) where: Base-Base interactions energy: -211.571 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.698 local terms energy: -94.660691 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -293.767474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767474 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -83.958 Base-Backbone interact. energy: -1.080 local terms energy: -100.628218 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -19.800 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -289.076310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.076310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.087251 (E_RNA) where: Base-Base interactions energy: -193.246 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.153 local terms energy: -95.688295 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.011 (S_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: 334 Temperature: 1.050000 Total energy: -287.841405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.841405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968243 (E_RNA) where: Base-Base interactions energy: -193.899 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.511 local terms energy: -93.558034 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.127 (S_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: 334 Temperature: 1.100000 Total energy: -271.252772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.439054 (E_RNA) where: Base-Base interactions energy: -187.048 where: short stacking energy: -73.163 Base-Backbone interact. energy: -1.403 local terms energy: -82.988451 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.186 (S_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: 334 Temperature: 1.150000 Total energy: -225.846293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.895515 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.837 local terms energy: -84.901922 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.049 (S_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: 334 Temperature: 1.200000 Total energy: -176.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.191471 (E_RNA) where: Base-Base interactions energy: -97.251 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.220 local terms energy: -78.720422 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.055 (S_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: 334 Temperature: 1.250000 Total energy: -161.049951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.049951 (E_RNA) where: Base-Base interactions energy: -93.884 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.057 local terms energy: -67.108942 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -8.190 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -164.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.684566 (E_RNA) where: Base-Base interactions energy: -93.843 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.221 local terms energy: -70.619886 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -163.438883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.438883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.462826 (E_RNA) where: Base-Base interactions energy: -93.553 where: short stacking energy: -38.265 Base-Backbone interact. energy: -0.594 local terms energy: -69.315720 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -301.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.206107 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.528 local terms energy: -98.245853 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -311.892632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.892632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892632 (E_RNA) where: Base-Base interactions energy: -213.620 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.661 local terms energy: -97.611504 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -25.025 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -308.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505004 (E_RNA) where: Base-Base interactions energy: -223.117 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.579 local terms energy: -84.808806 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -284.029981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.029981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.104484 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.594 local terms energy: -82.131869 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.075 (S_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: 335 Temperature: 1.100000 Total energy: -282.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.936178 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -73.559 Base-Backbone interact. energy: -1.457 local terms energy: -96.191043 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.119 (S_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: 335 Temperature: 1.150000 Total energy: -236.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486423 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.132 local terms energy: -94.032642 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -168.643967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.643967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.655881 (E_RNA) where: Base-Base interactions energy: -94.621 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.459 local terms energy: -73.576008 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.012 (S_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: 335 Temperature: 1.250000 Total energy: -169.781702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.842698 (E_RNA) where: Base-Base interactions energy: -90.546 where: short stacking energy: -46.408 Base-Backbone interact. energy: 1.852 local terms energy: -81.148887 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -162.274729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.274729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.369886 (E_RNA) where: Base-Base interactions energy: -89.882 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.009 local terms energy: -72.479343 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -152.778889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.778889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.778889 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -32.645 Base-Backbone interact. energy: -1.331 local terms energy: -70.044268 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -4.026 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: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -318.295627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.295627 (E_RNA) where: Base-Base interactions energy: -217.658 where: short stacking energy: -82.178 Base-Backbone interact. energy: -1.551 local terms energy: -99.086969 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -23.561 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -301.890272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.890272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924823 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -96.403 Base-Backbone interact. energy: -1.084 local terms energy: -97.713174 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -313.958035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.958035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.979107 (E_RNA) where: Base-Base interactions energy: -220.856 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.444 local terms energy: -92.679269 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -279.959370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961782 (E_RNA) where: Base-Base interactions energy: -197.723 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.974 local terms energy: -81.265373 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -267.012762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.012762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.094901 (E_RNA) where: Base-Base interactions energy: -183.665 where: short stacking energy: -85.324 Base-Backbone interact. energy: -0.105 local terms energy: -83.324643 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.082 (S_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: 336 Temperature: 1.150000 Total energy: -232.783611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.783611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.816799 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.151 local terms energy: -85.271623 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.033 (S_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: 336 Temperature: 1.200000 Total energy: -170.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.753608 (E_RNA) where: Base-Base interactions energy: -100.270 where: short stacking energy: -50.207 Base-Backbone interact. energy: -0.242 local terms energy: -70.241495 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.058 (S_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: 336 Temperature: 1.250000 Total energy: -165.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.823999 (E_RNA) where: Base-Base interactions energy: -91.464 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.446 local terms energy: -73.913929 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.094 (S_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: 336 Temperature: 1.300000 Total energy: -149.788092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.788092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.898450 (E_RNA) where: Base-Base interactions energy: -75.907 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.138 local terms energy: -73.853229 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.110 (S_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: 336 Temperature: 1.350000 Total energy: -162.981887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.981887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.994649 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -52.154 Base-Backbone interact. energy: -0.161 local terms energy: -73.251959 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.013 (S_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: 337 Temperature: 0.900000 Total energy: -320.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204395 (E_RNA) where: Base-Base interactions energy: -221.111 where: short stacking energy: -88.836 Base-Backbone interact. energy: 0.017 local terms energy: -100.110316 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -318.965392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.965392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130873 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -89.603 Base-Backbone interact. energy: 0.864 local terms energy: -107.979382 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.165 (S_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: 337 Temperature: 1.000000 Total energy: -280.907969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.907969 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.390 local terms energy: -87.390118 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -286.841714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.861846 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.480 local terms energy: -100.776978 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -276.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.435674 (E_RNA) where: Base-Base interactions energy: -188.673 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.157 local terms energy: -87.606315 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -231.740155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.740155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.766928 (E_RNA) where: Base-Base interactions energy: -146.972 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.133 local terms energy: -84.661981 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.027 (S_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: 337 Temperature: 1.200000 Total energy: -173.459173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.470310 (E_RNA) where: Base-Base interactions energy: -102.293 where: short stacking energy: -43.929 Base-Backbone interact. energy: 0.074 local terms energy: -71.251045 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.011 (S_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: 337 Temperature: 1.250000 Total energy: -168.369810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.369810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.668459 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -45.303 Base-Backbone interact. energy: -0.258 local terms energy: -79.862382 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -154.889042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.889042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.063052 (E_RNA) where: Base-Base interactions energy: -90.066 where: short stacking energy: -57.485 Base-Backbone interact. energy: -0.225 local terms energy: -64.772176 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.174 (S_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: 337 Temperature: 1.350000 Total energy: -155.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.189182 (E_RNA) where: Base-Base interactions energy: -85.054 where: short stacking energy: -40.479 Base-Backbone interact. energy: -1.266 local terms energy: -68.868978 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.018 (S_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: 338 Temperature: 0.900000 Total energy: -327.856500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.856500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.861207 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.419 local terms energy: -100.514189 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -317.155625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.155625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.155625 (E_RNA) where: Base-Base interactions energy: -219.737 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.600 local terms energy: -96.818862 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -22.079 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -297.988639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.025985 (E_RNA) where: Base-Base interactions energy: -209.472 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.920 local terms energy: -87.633895 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -289.183459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.183459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.192748 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -77.834 Base-Backbone interact. energy: 0.985 local terms energy: -83.354382 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -268.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.567977 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.589 local terms energy: -87.565829 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -236.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.848171 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.187 local terms energy: -87.448395 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.030 (S_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: 338 Temperature: 1.200000 Total energy: -175.971118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.971118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.176276 (E_RNA) where: Base-Base interactions energy: -100.195 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.135 local terms energy: -75.846701 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.205 (S_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: 338 Temperature: 1.250000 Total energy: -171.331995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.331995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370392 (E_RNA) where: Base-Base interactions energy: -96.860 where: short stacking energy: -57.942 Base-Backbone interact. energy: -0.161 local terms energy: -74.349096 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -145.632178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.632178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.678351 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.022 local terms energy: -58.565066 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -143.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.028422 (E_RNA) where: Base-Base interactions energy: -78.821 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.100 local terms energy: -64.107564 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -3.538 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -321.709824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.766345 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.968 local terms energy: -100.166858 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -329.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613873 (E_RNA) where: Base-Base interactions energy: -228.747 where: short stacking energy: -94.805 Base-Backbone interact. energy: 0.074 local terms energy: -100.941296 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.057 (S_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: 339 Temperature: 1.000000 Total energy: -290.264148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271954 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.230 local terms energy: -92.157132 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.008 (S_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: 339 Temperature: 1.050000 Total energy: -287.783189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.783189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902353 (E_RNA) where: Base-Base interactions energy: -196.361 where: short stacking energy: -79.141 Base-Backbone interact. energy: 0.233 local terms energy: -91.773656 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -281.353201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.353201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.460516 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -83.763 Base-Backbone interact. energy: 0.244 local terms energy: -98.106070 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.107 (S_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: 339 Temperature: 1.150000 Total energy: -237.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.600522 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.157 local terms energy: -87.575273 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.235 (S_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: 339 Temperature: 1.200000 Total energy: -182.276183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.276183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298913 (E_RNA) where: Base-Base interactions energy: -99.109 where: short stacking energy: -60.132 Base-Backbone interact. energy: -1.280 local terms energy: -81.909081 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -174.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.035718 (E_RNA) where: Base-Base interactions energy: -94.409 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.573 local terms energy: -79.054146 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -14.588 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -177.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.891724 (E_RNA) where: Base-Base interactions energy: -111.095 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.467 local terms energy: -66.329551 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -161.470711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.470711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.673754 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.112 local terms energy: -72.857651 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.203 (S_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: 340 Temperature: 0.900000 Total energy: -321.443356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.443356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459734 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -88.556 Base-Backbone interact. energy: -1.297 local terms energy: -102.997436 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -309.654146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757875 (E_RNA) where: Base-Base interactions energy: -210.857 where: short stacking energy: -80.011 Base-Backbone interact. energy: 0.121 local terms energy: -99.022441 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.104 (S_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: 340 Temperature: 1.000000 Total energy: -306.972940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.972940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.073669 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.309 local terms energy: -90.618563 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -281.691720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.691720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.695199 (E_RNA) where: Base-Base interactions energy: -182.736 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.547 local terms energy: -98.411718 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -240.073167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.073167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.074009 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.306 local terms energy: -84.463022 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.001 (S_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: 340 Temperature: 1.150000 Total energy: -281.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.215029 (E_RNA) where: Base-Base interactions energy: -187.118 where: short stacking energy: -68.372 Base-Backbone interact. energy: 0.640 local terms energy: -95.737030 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.252 (S_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: 340 Temperature: 1.200000 Total energy: -198.538521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.538521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.819809 (E_RNA) where: Base-Base interactions energy: -125.013 where: short stacking energy: -62.054 Base-Backbone interact. energy: 0.630 local terms energy: -74.437131 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.281 (S_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: 340 Temperature: 1.250000 Total energy: -179.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.941597 (E_RNA) where: Base-Base interactions energy: -101.969 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.173 local terms energy: -77.799463 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -159.807796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.807796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.852579 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -28.137 Base-Backbone interact. energy: -1.628 local terms energy: -63.530942 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -151.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.955854 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.242 local terms energy: -74.926277 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.698 (S_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: 341 Temperature: 0.900000 Total energy: -321.156249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.156249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.354931 (E_RNA) where: Base-Base interactions energy: -221.393 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.820 local terms energy: -99.142486 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.199 (S_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: 341 Temperature: 0.950000 Total energy: -300.333904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.333904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333904 (E_RNA) where: Base-Base interactions energy: -210.315 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.185 local terms energy: -89.833587 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -18.044 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -306.243045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.243045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.266150 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -87.198 Base-Backbone interact. energy: 1.165 local terms energy: -90.707605 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.023 (S_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: 341 Temperature: 1.050000 Total energy: -283.445990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.467869 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.348 local terms energy: -97.940059 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -231.061747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.178522 (E_RNA) where: Base-Base interactions energy: -135.497 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.667 local terms energy: -95.014417 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.117 (S_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: 341 Temperature: 1.150000 Total energy: -271.454170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.454170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.532087 (E_RNA) where: Base-Base interactions energy: -190.386 where: short stacking energy: -67.001 Base-Backbone interact. energy: -1.038 local terms energy: -80.108287 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.078 (S_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: 341 Temperature: 1.200000 Total energy: -199.156286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.156286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194902 (E_RNA) where: Base-Base interactions energy: -123.230 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.020 local terms energy: -75.944650 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.039 (S_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: 341 Temperature: 1.250000 Total energy: -160.977548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.977548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.046679 (E_RNA) where: Base-Base interactions energy: -85.145 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.124 local terms energy: -75.777707 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -167.942040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.942040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.942040 (E_RNA) where: Base-Base interactions energy: -93.550 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.082 local terms energy: -74.309928 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -12.783 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -154.991258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.991258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991258 (E_RNA) where: Base-Base interactions energy: -78.261 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.533 local terms energy: -76.197840 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -11.245 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -306.629831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.629831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.666458 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -90.385 Base-Backbone interact. energy: -0.379 local terms energy: -94.788583 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.037 (S_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: 342 Temperature: 0.950000 Total energy: -307.383191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.383191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.399396 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.920 local terms energy: -97.856151 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -295.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.231273 (E_RNA) where: Base-Base interactions energy: -195.980 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.698 local terms energy: -98.553187 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.027 (S_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: 342 Temperature: 1.050000 Total energy: -283.668493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.668493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.693885 (E_RNA) where: Base-Base interactions energy: -190.902 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.286 local terms energy: -92.505852 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.025 (S_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: -266.513484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.513484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.577459 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.437 local terms energy: -81.008668 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.064 (S_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: 342 Temperature: 1.150000 Total energy: -227.002015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.002015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.002015 (E_RNA) where: Base-Base interactions energy: -143.232 where: short stacking energy: -68.444 Base-Backbone interact. energy: 1.599 local terms energy: -85.369507 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -13.696 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -174.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234098 (E_RNA) where: Base-Base interactions energy: -95.909 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.239 local terms energy: -78.086624 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -12.370 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -153.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.600271 (E_RNA) where: Base-Base interactions energy: -83.781 where: short stacking energy: -36.480 Base-Backbone interact. energy: -0.115 local terms energy: -69.704697 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.477 (S_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: 342 Temperature: 1.300000 Total energy: -159.617780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.617780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.899811 (E_RNA) where: Base-Base interactions energy: -88.918 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.107 local terms energy: -70.874864 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.282 (S_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: 342 Temperature: 1.350000 Total energy: -139.692360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.692360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.975066 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -40.087 Base-Backbone interact. energy: 2.279 local terms energy: -63.076255 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.283 (S_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: 343 Temperature: 0.900000 Total energy: -311.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.835148 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -87.404 Base-Backbone interact. energy: 0.100 local terms energy: -97.968642 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -314.077633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077633 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -74.965 Base-Backbone interact. energy: 0.679 local terms energy: -100.009672 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -303.747442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.747442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.783012 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.948 local terms energy: -88.000008 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.036 (S_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: 343 Temperature: 1.050000 Total energy: -273.776370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.776370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.007381 (E_RNA) where: Base-Base interactions energy: -186.751 where: short stacking energy: -76.822 Base-Backbone interact. energy: 1.059 local terms energy: -88.315592 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.231 (S_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: 343 Temperature: 1.100000 Total energy: -291.756084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.756084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756084 (E_RNA) where: Base-Base interactions energy: -190.867 where: short stacking energy: -83.913 Base-Backbone interact. energy: 2.417 local terms energy: -103.306020 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -24.747 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -193.733531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.733531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.878654 (E_RNA) where: Base-Base interactions energy: -98.640 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.102 local terms energy: -95.137189 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -211.978937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.978937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.992317 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -60.551 Base-Backbone interact. energy: 0.182 local terms energy: -82.904987 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.013 (S_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: 343 Temperature: 1.250000 Total energy: -157.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.542703 (E_RNA) where: Base-Base interactions energy: -84.218 where: short stacking energy: -51.389 Base-Backbone interact. energy: 0.009 local terms energy: -73.334503 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.393 (S_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: 343 Temperature: 1.300000 Total energy: -148.348928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.348928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.379405 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.150 local terms energy: -64.030271 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.030 (S_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: 343 Temperature: 1.350000 Total energy: -150.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.803380 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.159 local terms energy: -61.399153 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.043 (S_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: 344 Temperature: 0.900000 Total energy: -318.268303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.268303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.789449 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -88.552 Base-Backbone interact. energy: 0.733 local terms energy: -109.266245 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -306.340815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.345857 (E_RNA) where: Base-Base interactions energy: -202.725 where: short stacking energy: -80.925 Base-Backbone interact. energy: -0.387 local terms energy: -103.233306 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.005 (S_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: 344 Temperature: 1.000000 Total energy: -301.484701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.484701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.541540 (E_RNA) where: Base-Base interactions energy: -213.301 where: short stacking energy: -72.344 Base-Backbone interact. energy: -1.031 local terms energy: -87.209275 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.057 (S_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: 344 Temperature: 1.050000 Total energy: -293.339272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.339272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339272 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -82.142 Base-Backbone interact. energy: -1.033 local terms energy: -94.608678 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -287.147635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.147635 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -82.938 Base-Backbone interact. energy: -1.050 local terms energy: -89.847533 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -183.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.842158 (E_RNA) where: Base-Base interactions energy: -106.530 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.047 local terms energy: -77.265230 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.117 (S_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: 344 Temperature: 1.200000 Total energy: -172.195752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.195752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.229030 (E_RNA) where: Base-Base interactions energy: -101.409 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.157 local terms energy: -70.663441 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -221.348945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.348945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636395 (E_RNA) where: Base-Base interactions energy: -146.574 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.174 local terms energy: -74.888582 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.287 (S_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: 344 Temperature: 1.300000 Total energy: -144.643168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.670638 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.323 local terms energy: -61.168647 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.027 (S_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: 344 Temperature: 1.350000 Total energy: -144.439758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.439758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.439758 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -40.151 Base-Backbone interact. energy: -0.215 local terms energy: -61.279682 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -6.898 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -313.377445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.386597 (E_RNA) where: Base-Base interactions energy: -213.419 where: short stacking energy: -78.154 Base-Backbone interact. energy: -0.296 local terms energy: -99.671845 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -324.646322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650520 (E_RNA) where: Base-Base interactions energy: -219.737 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.867 local terms energy: -104.046109 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.004 (S_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: 345 Temperature: 1.000000 Total energy: -285.052648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.052648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.052648 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -67.157 Base-Backbone interact. energy: -1.245 local terms energy: -88.367045 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -17.714 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: 345 Temperature: 1.050000 Total energy: -279.483458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.483458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.483458 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.146 local terms energy: -87.291647 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -19.578 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: 345 Temperature: 1.100000 Total energy: -279.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.055466 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -76.147 Base-Backbone interact. energy: -1.010 local terms energy: -86.032220 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.032 (S_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: 345 Temperature: 1.150000 Total energy: -180.730100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.730100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994351 (E_RNA) where: Base-Base interactions energy: -102.816 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.290 local terms energy: -77.888227 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.264 (S_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: 345 Temperature: 1.200000 Total energy: -180.650427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.835715 (E_RNA) where: Base-Base interactions energy: -91.985 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.273 local terms energy: -88.578009 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -233.202458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.202458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.202458 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.279 local terms energy: -83.609333 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -21.867 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: 345 Temperature: 1.300000 Total energy: -160.004204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404460 (E_RNA) where: Base-Base interactions energy: -78.862 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.160 local terms energy: -81.382078 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.400 (S_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: 345 Temperature: 1.350000 Total energy: -156.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.802285 (E_RNA) where: Base-Base interactions energy: -85.805 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.362 local terms energy: -70.635464 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.137 (S_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: 346 Temperature: 0.900000 Total energy: -331.387241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.415306 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -91.227 Base-Backbone interact. energy: 1.099 local terms energy: -100.899393 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -309.954273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.954273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973974 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.182 local terms energy: -98.249446 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.020 (S_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: 346 Temperature: 1.000000 Total energy: -296.052363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.052363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.080210 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.308 local terms energy: -97.659857 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.028 (S_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: 346 Temperature: 1.050000 Total energy: -289.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.735069 (E_RNA) where: Base-Base interactions energy: -199.970 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.262 local terms energy: -89.502512 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -19.978 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: 346 Temperature: 1.100000 Total energy: -279.433592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.433592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.459838 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.076 local terms energy: -89.296797 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.026 (S_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: 346 Temperature: 1.150000 Total energy: -228.009035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.009035 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.258 local terms energy: -77.585156 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -20.606 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: 346 Temperature: 1.200000 Total energy: -221.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.345494 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -61.929 Base-Backbone interact. energy: 1.389 local terms energy: -81.037534 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -162.874500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.874500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.007414 (E_RNA) where: Base-Base interactions energy: -93.039 where: short stacking energy: -42.986 Base-Backbone interact. energy: 0.036 local terms energy: -70.004628 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.133 (S_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: 346 Temperature: 1.300000 Total energy: -148.689779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.689779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.162851 (E_RNA) where: Base-Base interactions energy: -78.147 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.115 local terms energy: -70.900055 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.473 (S_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: 346 Temperature: 1.350000 Total energy: -154.337154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.337154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.377938 (E_RNA) where: Base-Base interactions energy: -86.918 where: short stacking energy: -45.121 Base-Backbone interact. energy: -1.206 local terms energy: -66.253562 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.041 (S_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: 347 Temperature: 0.900000 Total energy: -333.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.226902 (E_RNA) where: Base-Base interactions energy: -231.958 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.665 local terms energy: -100.603628 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -304.661004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.925504 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.329 local terms energy: -97.231700 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.265 (S_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: 347 Temperature: 1.000000 Total energy: -312.900919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.900919 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.790 local terms energy: -106.118341 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -19.349 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: 347 Temperature: 1.050000 Total energy: -294.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.593841 (E_RNA) where: Base-Base interactions energy: -190.967 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.271 local terms energy: -103.356039 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.085 (S_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: -277.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.000831 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -69.422 Base-Backbone interact. energy: 0.676 local terms energy: -85.310135 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.004 (S_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: 347 Temperature: 1.150000 Total energy: -215.141352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.153063 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -59.212 Base-Backbone interact. energy: -0.219 local terms energy: -82.358598 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.012 (S_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: 347 Temperature: 1.200000 Total energy: -177.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.373087 (E_RNA) where: Base-Base interactions energy: -101.777 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.379 local terms energy: -75.217289 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -186.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.824763 (E_RNA) where: Base-Base interactions energy: -118.357 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.207 local terms energy: -68.260640 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -150.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.554882 (E_RNA) where: Base-Base interactions energy: -89.074 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.191 local terms energy: -61.289412 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.108 (S_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: 347 Temperature: 1.350000 Total energy: -145.773794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.773794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.308524 (E_RNA) where: Base-Base interactions energy: -77.894 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.033 local terms energy: -68.381715 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.535 (S_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: 348 Temperature: 0.900000 Total energy: -333.089715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.089715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.092117 (E_RNA) where: Base-Base interactions energy: -237.258 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.757 local terms energy: -95.077149 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -307.352946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.352946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.352946 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -84.753 Base-Backbone interact. energy: 0.470 local terms energy: -98.282482 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -19.703 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -294.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446799 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -69.553 Base-Backbone interact. energy: -0.896 local terms energy: -94.712689 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -19.620 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: 348 Temperature: 1.050000 Total energy: -295.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.110460 (E_RNA) where: Base-Base interactions energy: -194.581 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.334 local terms energy: -100.195558 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.001 (S_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: -282.190616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.190616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.248287 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.564 local terms energy: -88.390401 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.058 (S_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: 348 Temperature: 1.150000 Total energy: -230.835143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.835143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.911907 (E_RNA) where: Base-Base interactions energy: -136.498 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.862 local terms energy: -93.551557 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.077 (S_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: -180.501214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.501214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.645445 (E_RNA) where: Base-Base interactions energy: -101.368 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.167 local terms energy: -79.110534 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -174.243640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.243640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244650 (E_RNA) where: Base-Base interactions energy: -109.224 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.209 local terms energy: -64.811749 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.001 (S_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: 348 Temperature: 1.300000 Total energy: -155.211070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.211070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272954 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -36.777 Base-Backbone interact. energy: 1.565 local terms energy: -71.151838 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.062 (S_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: 348 Temperature: 1.350000 Total energy: -153.616679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.616679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.687651 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.106 local terms energy: -70.166533 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.071 (S_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: 349 Temperature: 0.900000 Total energy: -328.446899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474950 (E_RNA) where: Base-Base interactions energy: -224.070 where: short stacking energy: -95.836 Base-Backbone interact. energy: -1.359 local terms energy: -103.045517 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.028 (S_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: 349 Temperature: 0.950000 Total energy: -308.025489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027546 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.474 local terms energy: -99.972518 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -308.864737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.864737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715196 (E_RNA) where: Base-Base interactions energy: -211.067 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.558 local terms energy: -98.090417 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -298.205950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.205950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.207066 (E_RNA) where: Base-Base interactions energy: -193.318 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.377 local terms energy: -104.512382 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.001 (S_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: -277.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.061733 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.407 local terms energy: -77.589485 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.090 (S_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: 349 Temperature: 1.150000 Total energy: -219.337628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.337628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.253470 (E_RNA) where: Base-Base interactions energy: -136.667 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.993 local terms energy: -84.593372 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 2.916 (S_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: -174.550456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.550456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.619914 (E_RNA) where: Base-Base interactions energy: -102.881 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.060 local terms energy: -71.678351 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.069 (S_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: 349 Temperature: 1.250000 Total energy: -181.606476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.606476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.614314 (E_RNA) where: Base-Base interactions energy: -102.852 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.138 local terms energy: -78.624631 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.008 (S_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: 349 Temperature: 1.300000 Total energy: -162.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.305832 (E_RNA) where: Base-Base interactions energy: -105.911 where: short stacking energy: -54.463 Base-Backbone interact. energy: 0.052 local terms energy: -56.446901 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: 0.215 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.109 (S_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: 349 Temperature: 1.350000 Total energy: -145.580741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.580741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.020702 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.335 local terms energy: -65.284164 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.440 (S_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: 350 Temperature: 0.900000 Total energy: -313.869247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.869247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.869247 (E_RNA) where: Base-Base interactions energy: -214.146 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.670 local terms energy: -99.053433 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -298.639423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.639423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.639423 (E_RNA) where: Base-Base interactions energy: -195.587 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.283 local terms energy: -102.769935 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -27.822 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: 350 Temperature: 1.000000 Total energy: -291.045806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.045806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.045806 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -84.810 Base-Backbone interact. energy: -2.114 local terms energy: -93.770217 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -21.326 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -294.267767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.267767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.438555 (E_RNA) where: Base-Base interactions energy: -197.382 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.455 local terms energy: -96.602126 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.171 (S_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: -277.035270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092105 (E_RNA) where: Base-Base interactions energy: -186.334 where: short stacking energy: -57.278 Base-Backbone interact. energy: -1.805 local terms energy: -88.953968 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.057 (S_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: 350 Temperature: 1.150000 Total energy: -242.544552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.544552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.587720 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -75.308 Base-Backbone interact. energy: 1.492 local terms energy: -88.493328 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.043 (S_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: 350 Temperature: 1.200000 Total energy: -173.304725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.304725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.328740 (E_RNA) where: Base-Base interactions energy: -97.572 where: short stacking energy: -48.975 Base-Backbone interact. energy: 1.839 local terms energy: -77.595412 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.024 (S_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: 350 Temperature: 1.250000 Total energy: -178.519366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.519366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.580220 (E_RNA) where: Base-Base interactions energy: -109.306 where: short stacking energy: -37.261 Base-Backbone interact. energy: 0.599 local terms energy: -69.872636 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -155.449354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.449354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567972 (E_RNA) where: Base-Base interactions energy: -87.331 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.149 local terms energy: -68.088113 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -146.368930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.368930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.598359 (E_RNA) where: Base-Base interactions energy: -68.630 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.720 local terms energy: -77.248246 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.229 (S_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: 351 Temperature: 0.900000 Total energy: -321.925747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925747 (E_RNA) where: Base-Base interactions energy: -224.784 where: short stacking energy: -90.344 Base-Backbone interact. energy: 2.447 local terms energy: -99.588013 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -23.178 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -288.292095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.292095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.407133 (E_RNA) where: Base-Base interactions energy: -196.755 where: short stacking energy: -81.420 Base-Backbone interact. energy: 1.302 local terms energy: -92.954704 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.115 (S_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: 351 Temperature: 1.000000 Total energy: -289.824172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.824172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.863291 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -87.364 Base-Backbone interact. energy: -0.099 local terms energy: -95.169787 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.039 (S_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: -273.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.121030 (E_RNA) where: Base-Base interactions energy: -191.938 where: short stacking energy: -72.218 Base-Backbone interact. energy: -1.029 local terms energy: -80.154619 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -278.744752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.744752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.024965 (E_RNA) where: Base-Base interactions energy: -182.992 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.387 local terms energy: -95.645716 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.280 (S_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: 351 Temperature: 1.150000 Total energy: -237.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.649684 (E_RNA) where: Base-Base interactions energy: -141.016 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.033 local terms energy: -96.600117 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.042 (S_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: 351 Temperature: 1.200000 Total energy: -164.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.586862 (E_RNA) where: Base-Base interactions energy: -92.818 where: short stacking energy: -45.966 Base-Backbone interact. energy: 2.884 local terms energy: -74.653028 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -169.002855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.002855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.002855 (E_RNA) where: Base-Base interactions energy: -94.996 where: short stacking energy: -54.960 Base-Backbone interact. energy: -0.123 local terms energy: -73.883972 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -12.522 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -187.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.723863 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -48.435 Base-Backbone interact. energy: -0.048 local terms energy: -78.599117 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -156.374634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.374634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.408885 (E_RNA) where: Base-Base interactions energy: -87.918 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.162 local terms energy: -68.329270 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.034 (S_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: 352 Temperature: 0.900000 Total energy: -322.005610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.005610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025234 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.862 local terms energy: -95.759961 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.020 (S_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: 352 Temperature: 0.950000 Total energy: -302.379639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.379639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.410894 (E_RNA) where: Base-Base interactions energy: -196.915 where: short stacking energy: -85.363 Base-Backbone interact. energy: -0.593 local terms energy: -104.902695 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.031 (S_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: 352 Temperature: 1.000000 Total energy: -306.171217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.171217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.175998 (E_RNA) where: Base-Base interactions energy: -207.917 where: short stacking energy: -89.735 Base-Backbone interact. energy: -1.529 local terms energy: -96.730536 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.005 (S_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: -271.307750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.345115 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -69.164 Base-Backbone interact. energy: -0.373 local terms energy: -85.132149 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -269.691709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.691709 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.809 local terms energy: -78.553366 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -0.959 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -255.919105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.919105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.157950 (E_RNA) where: Base-Base interactions energy: -162.876 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.155 local terms energy: -93.127085 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.239 (S_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: 352 Temperature: 1.200000 Total energy: -166.999526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.999526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.150248 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.092 local terms energy: -78.447863 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.151 (S_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: 352 Temperature: 1.250000 Total energy: -175.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.307314 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -59.823 Base-Backbone interact. energy: 0.348 local terms energy: -71.782429 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.267 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -168.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.875031 (E_RNA) where: Base-Base interactions energy: -92.385 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.134 local terms energy: -76.355977 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.223 (S_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: 352 Temperature: 1.350000 Total energy: -170.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.457929 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.480 local terms energy: -77.639534 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.091 (S_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: 353 Temperature: 0.900000 Total energy: -328.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887249 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.490 local terms energy: -101.347148 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.049 (S_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: 353 Temperature: 0.950000 Total energy: -306.272300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.272300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348146 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -93.339 Base-Backbone interact. energy: -1.563 local terms energy: -97.342727 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -291.172101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.172101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.306806 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -78.180 Base-Backbone interact. energy: -0.046 local terms energy: -107.746097 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.135 (S_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: 353 Temperature: 1.050000 Total energy: -274.400429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.400429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503399 (E_RNA) where: Base-Base interactions energy: -171.447 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.441 local terms energy: -102.614977 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.103 (S_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: 353 Temperature: 1.100000 Total energy: -271.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.051680 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.591 local terms energy: -88.397434 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.393 (S_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: 353 Temperature: 1.150000 Total energy: -236.726075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.731562 (E_RNA) where: Base-Base interactions energy: -146.354 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.024 local terms energy: -90.353043 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.005 (S_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: 353 Temperature: 1.200000 Total energy: -176.102054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.102054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.104906 (E_RNA) where: Base-Base interactions energy: -109.719 where: short stacking energy: -41.350 Base-Backbone interact. energy: 0.299 local terms energy: -66.684469 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -168.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.560445 (E_RNA) where: Base-Base interactions energy: -96.847 where: short stacking energy: -40.485 Base-Backbone interact. energy: -1.092 local terms energy: -70.621383 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.029 (S_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: 353 Temperature: 1.300000 Total energy: -158.999112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.999112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.207811 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -42.700 Base-Backbone interact. energy: 3.478 local terms energy: -79.928079 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.209 (S_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: 353 Temperature: 1.350000 Total energy: -148.530315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.530315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.655340 (E_RNA) where: Base-Base interactions energy: -84.379 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.459 local terms energy: -63.818023 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -0.246 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.125 (S_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: 354 Temperature: 0.900000 Total energy: -324.110147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.110147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.112014 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.904 local terms energy: -96.911539 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.002 (S_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: 354 Temperature: 0.950000 Total energy: -302.724875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.724875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747341 (E_RNA) where: Base-Base interactions energy: -214.842 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.654 local terms energy: -87.250887 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -297.166218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.166218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.371718 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -84.843 Base-Backbone interact. energy: 0.164 local terms energy: -104.567800 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.206 (S_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: 354 Temperature: 1.050000 Total energy: -277.628965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.628965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.628965 (E_RNA) where: Base-Base interactions energy: -191.206 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.085 local terms energy: -86.337605 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -19.747 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: 354 Temperature: 1.100000 Total energy: -287.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.005723 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.277 local terms energy: -88.378828 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.159 (S_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: 354 Temperature: 1.150000 Total energy: -218.519767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.519767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435484 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.087 local terms energy: -89.799695 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.916 (S_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: 354 Temperature: 1.200000 Total energy: -212.143836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.251983 (E_RNA) where: Base-Base interactions energy: -134.512 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.325 local terms energy: -77.415319 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -176.948121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.948121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.948121 (E_RNA) where: Base-Base interactions energy: -97.764 where: short stacking energy: -57.112 Base-Backbone interact. energy: 0.689 local terms energy: -79.872844 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -159.617790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.617790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.639287 (E_RNA) where: Base-Base interactions energy: -91.028 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.387 local terms energy: -68.223975 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -2.371 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.021 (S_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: 354 Temperature: 1.350000 Total energy: -157.331714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.331714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.510258 (E_RNA) where: Base-Base interactions energy: -89.457 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.988 local terms energy: -67.065836 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.179 (S_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: 355 Temperature: 0.900000 Total energy: -321.479652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.666997 (E_RNA) where: Base-Base interactions energy: -217.384 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.403 local terms energy: -103.880158 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.187 (S_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: 355 Temperature: 0.950000 Total energy: -307.398736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.398736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.398736 (E_RNA) where: Base-Base interactions energy: -216.464 where: short stacking energy: -82.618 Base-Backbone interact. energy: -1.915 local terms energy: -89.019047 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -20.811 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: 355 Temperature: 1.000000 Total energy: -287.128168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.289451 (E_RNA) where: Base-Base interactions energy: -194.451 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.418 local terms energy: -92.420172 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.161 (S_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: -286.278953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.278953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294535 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.727 local terms energy: -83.726229 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.016 (S_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: 355 Temperature: 1.100000 Total energy: -272.449578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.449578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.730893 (E_RNA) where: Base-Base interactions energy: -184.268 where: short stacking energy: -76.638 Base-Backbone interact. energy: 0.166 local terms energy: -88.628699 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -206.065821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.065821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.065821 (E_RNA) where: Base-Base interactions energy: -133.535 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.181 local terms energy: -72.350404 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -8.828 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -203.658136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.658136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.658136 (E_RNA) where: Base-Base interactions energy: -139.296 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.475 local terms energy: -63.886538 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -167.846301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.846301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.861877 (E_RNA) where: Base-Base interactions energy: -89.737 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.295 local terms energy: -77.830311 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.016 (S_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: 355 Temperature: 1.300000 Total energy: -155.761641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.761641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.141630 (E_RNA) where: Base-Base interactions energy: -90.508 where: short stacking energy: -35.088 Base-Backbone interact. energy: 0.926 local terms energy: -66.559810 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.380 (S_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: 355 Temperature: 1.350000 Total energy: -140.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.935519 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.083 local terms energy: -68.555442 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -302.457288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457288 (E_RNA) where: Base-Base interactions energy: -209.036 where: short stacking energy: -91.659 Base-Backbone interact. energy: -1.804 local terms energy: -91.617080 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -21.669 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -318.412810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412810 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.950 local terms energy: -106.803828 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -21.909 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -290.819603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.819603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819603 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.591 local terms energy: -86.474894 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -15.749 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -286.015011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.015011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225264 (E_RNA) where: Base-Base interactions energy: -188.601 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.428 local terms energy: -97.195961 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.210 (S_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: 356 Temperature: 1.100000 Total energy: -287.485072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.485072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.504456 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.209 local terms energy: -93.693327 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -189.739806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.739806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.884211 (E_RNA) where: Base-Base interactions energy: -108.625 where: short stacking energy: -55.646 Base-Backbone interact. energy: -0.224 local terms energy: -81.034462 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.144 (S_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: 356 Temperature: 1.200000 Total energy: -216.008132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.008132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.008132 (E_RNA) where: Base-Base interactions energy: -126.193 where: short stacking energy: -48.605 Base-Backbone interact. energy: -0.375 local terms energy: -89.440040 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -168.710662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.710662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091126 (E_RNA) where: Base-Base interactions energy: -97.730 where: short stacking energy: -50.585 Base-Backbone interact. energy: -1.208 local terms energy: -70.153038 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.380 (S_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: 356 Temperature: 1.300000 Total energy: -170.714255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.219422 (E_RNA) where: Base-Base interactions energy: -86.349 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.104 local terms energy: -84.765915 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -163.714588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.714588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.293112 (E_RNA) where: Base-Base interactions energy: -94.854 where: short stacking energy: -46.362 Base-Backbone interact. energy: -0.401 local terms energy: -69.038044 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -309.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.175825 (E_RNA) where: Base-Base interactions energy: -222.555 where: short stacking energy: -77.563 Base-Backbone interact. energy: -1.206 local terms energy: -85.415044 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -315.175742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.175742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.188162 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.420 local terms energy: -93.052495 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -292.580389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584673 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.566 local terms energy: -90.754983 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.004 (S_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: 357 Temperature: 1.050000 Total energy: -289.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.186861 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.272 local terms energy: -93.467033 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -276.193314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.193314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221339 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.440 local terms energy: -92.014428 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.028 (S_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: 357 Temperature: 1.150000 Total energy: -229.363969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.363969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.501933 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -64.026 Base-Backbone interact. energy: 0.868 local terms energy: -78.776081 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.138 (S_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: 357 Temperature: 1.200000 Total energy: -169.341620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.341620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.455289 (E_RNA) where: Base-Base interactions energy: -96.038 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.129 local terms energy: -73.288053 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -188.198681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.486691 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -59.097 Base-Backbone interact. energy: 0.059 local terms energy: -77.165793 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.288 (S_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: 357 Temperature: 1.300000 Total energy: -158.788288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.788288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.912457 (E_RNA) where: Base-Base interactions energy: -80.144 where: short stacking energy: -36.292 Base-Backbone interact. energy: -0.278 local terms energy: -78.489826 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -165.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.489460 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.187 local terms energy: -65.299628 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -318.797508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.797508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.797508 (E_RNA) where: Base-Base interactions energy: -215.763 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.355 local terms energy: -102.678988 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -22.400 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -302.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.146609 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.667 local terms energy: -84.562227 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -291.655588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.700620 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.924 local terms energy: -93.491319 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.045 (S_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: 358 Temperature: 1.050000 Total energy: -283.669299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.669299 (E_RNA) where: Base-Base interactions energy: -182.687 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.322 local terms energy: -100.661210 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -22.328 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -278.218634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270017 (E_RNA) where: Base-Base interactions energy: -176.317 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.348 local terms energy: -101.605093 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.051 (S_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: 358 Temperature: 1.150000 Total energy: -220.975503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.975503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.979968 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -68.665 Base-Backbone interact. energy: 3.725 local terms energy: -74.657065 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.004 (S_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: -171.109967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.532123 (E_RNA) where: Base-Base interactions energy: -102.026 where: short stacking energy: -61.638 Base-Backbone interact. energy: 0.136 local terms energy: -69.642533 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.422 (S_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: 358 Temperature: 1.250000 Total energy: -158.197622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.197622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.277689 (E_RNA) where: Base-Base interactions energy: -96.204 where: short stacking energy: -50.890 Base-Backbone interact. energy: -0.085 local terms energy: -61.988027 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.080 (S_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: 358 Temperature: 1.300000 Total energy: -162.211629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.211629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.236325 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.231 local terms energy: -67.715297 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.025 (S_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: 358 Temperature: 1.350000 Total energy: -148.029617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.029617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.064647 (E_RNA) where: Base-Base interactions energy: -83.749 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.417 local terms energy: -63.898836 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -326.563487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563487 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -84.298 Base-Backbone interact. energy: 1.262 local terms energy: -103.989290 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -288.533689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548087 (E_RNA) where: Base-Base interactions energy: -197.788 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.053 local terms energy: -90.707194 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.014 (S_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: 359 Temperature: 1.000000 Total energy: -299.734148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.734148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.734148 (E_RNA) where: Base-Base interactions energy: -218.613 where: short stacking energy: -70.144 Base-Backbone interact. energy: 0.197 local terms energy: -81.318218 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -17.255 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -286.077468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.077468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.147257 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.321 local terms energy: -97.966318 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.070 (S_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: 359 Temperature: 1.100000 Total energy: -289.505356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.505356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.519410 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.382 local terms energy: -92.990280 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.014 (S_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: 359 Temperature: 1.150000 Total energy: -218.306128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.306128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.306128 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.201 local terms energy: -82.116330 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -170.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069118 (E_RNA) where: Base-Base interactions energy: -94.516 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.519 local terms energy: -75.034034 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -174.222270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.222270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.227695 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.773 local terms energy: -80.884287 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.005 (S_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: 359 Temperature: 1.300000 Total energy: -159.509371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.509371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.727892 (E_RNA) where: Base-Base interactions energy: -96.041 where: short stacking energy: -54.842 Base-Backbone interact. energy: -0.171 local terms energy: -63.516085 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.219 (S_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: 359 Temperature: 1.350000 Total energy: -158.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.533974 (E_RNA) where: Base-Base interactions energy: -80.974 where: short stacking energy: -42.067 Base-Backbone interact. energy: -0.433 local terms energy: -77.126815 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -324.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431138 (E_RNA) where: Base-Base interactions energy: -223.582 where: short stacking energy: -89.074 Base-Backbone interact. energy: -1.381 local terms energy: -99.468300 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -283.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.091156 (E_RNA) where: Base-Base interactions energy: -198.042 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.192 local terms energy: -84.856878 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -288.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.999006 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.096 local terms energy: -98.252964 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -281.334908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.334908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.395060 (E_RNA) where: Base-Base interactions energy: -193.754 where: short stacking energy: -67.579 Base-Backbone interact. energy: -1.482 local terms energy: -86.158894 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -292.170858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.170858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225121 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.713 local terms energy: -89.689495 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.054 (S_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: 360 Temperature: 1.150000 Total energy: -226.793468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.880152 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -65.508 Base-Backbone interact. energy: -0.108 local terms energy: -88.433688 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.087 (S_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: 360 Temperature: 1.200000 Total energy: -187.382956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.382956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.383049 (E_RNA) where: Base-Base interactions energy: -105.139 where: short stacking energy: -63.489 Base-Backbone interact. energy: 0.062 local terms energy: -82.306259 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -13.639 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -176.884404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.884404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.014870 (E_RNA) where: Base-Base interactions energy: -95.872 where: short stacking energy: -59.212 Base-Backbone interact. energy: -0.287 local terms energy: -80.855219 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.130 (S_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: 360 Temperature: 1.300000 Total energy: -165.793043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.793043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.891333 (E_RNA) where: Base-Base interactions energy: -90.188 where: short stacking energy: -54.776 Base-Backbone interact. energy: 0.906 local terms energy: -76.608997 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.098 (S_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: 360 Temperature: 1.350000 Total energy: -159.965394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.965394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.098590 (E_RNA) where: Base-Base interactions energy: -86.636 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.416 local terms energy: -73.046537 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -326.829447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.829447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832810 (E_RNA) where: Base-Base interactions energy: -224.919 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.566 local terms energy: -101.347879 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -296.569628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.569628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.571683 (E_RNA) where: Base-Base interactions energy: -193.117 where: short stacking energy: -85.293 Base-Backbone interact. energy: -0.162 local terms energy: -103.293099 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -291.490009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.490009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.490009 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.572 local terms energy: -82.749798 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -16.316 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -295.386236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.386236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.386236 (E_RNA) where: Base-Base interactions energy: -208.657 where: short stacking energy: -64.798 Base-Backbone interact. energy: -1.266 local terms energy: -85.463020 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -14.546 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -291.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.342541 (E_RNA) where: Base-Base interactions energy: -194.839 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.705 local terms energy: -95.798452 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.024 (S_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: 361 Temperature: 1.150000 Total energy: -223.692283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.751163 (E_RNA) where: Base-Base interactions energy: -144.557 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.063 local terms energy: -79.130611 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.059 (S_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: 361 Temperature: 1.200000 Total energy: -220.740330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.740330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944246 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -65.627 Base-Backbone interact. energy: 0.212 local terms energy: -76.854355 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.204 (S_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: 361 Temperature: 1.250000 Total energy: -164.357558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.357558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357558 (E_RNA) where: Base-Base interactions energy: -88.551 where: short stacking energy: -47.000 Base-Backbone interact. energy: 1.245 local terms energy: -77.051465 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -6.553 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -158.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682149 (E_RNA) where: Base-Base interactions energy: -85.839 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.279 local terms energy: -72.564610 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.092 (S_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: 361 Temperature: 1.350000 Total energy: -164.183457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.183457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.619775 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.088 local terms energy: -68.461608 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.436 (S_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: 362 Temperature: 0.900000 Total energy: -301.110287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.175364 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.689 local terms energy: -103.806827 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -314.987228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.987228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.079099 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.821 local terms energy: -94.528863 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -303.367755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.367755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.441997 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -78.493 Base-Backbone interact. energy: -0.718 local terms energy: -92.359639 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.074 (S_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: 362 Temperature: 1.050000 Total energy: -292.350127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.419876 (E_RNA) where: Base-Base interactions energy: -206.937 where: short stacking energy: -70.594 Base-Backbone interact. energy: -1.283 local terms energy: -84.200601 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.070 (S_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: 362 Temperature: 1.100000 Total energy: -285.108997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.108997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.121084 (E_RNA) where: Base-Base interactions energy: -184.246 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.215 local terms energy: -100.660393 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.012 (S_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: -224.703133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.703825 (E_RNA) where: Base-Base interactions energy: -147.508 where: short stacking energy: -71.815 Base-Backbone interact. energy: 1.274 local terms energy: -78.469307 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -181.309708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.549553 (E_RNA) where: Base-Base interactions energy: -111.185 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.486 local terms energy: -69.877683 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.240 (S_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: 362 Temperature: 1.250000 Total energy: -173.812751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.812751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.812751 (E_RNA) where: Base-Base interactions energy: -96.017 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.318 local terms energy: -77.477900 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -10.149 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -172.864448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.864448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.007294 (E_RNA) where: Base-Base interactions energy: -95.380 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.169 local terms energy: -77.457450 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.143 (S_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: 362 Temperature: 1.350000 Total energy: -150.686457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.686457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.095087 (E_RNA) where: Base-Base interactions energy: -84.066 where: short stacking energy: -48.964 Base-Backbone interact. energy: -0.119 local terms energy: -66.909221 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.409 (S_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: 363 Temperature: 0.900000 Total energy: -317.430408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430408 (E_RNA) where: Base-Base interactions energy: -207.255 where: short stacking energy: -97.920 Base-Backbone interact. energy: -2.014 local terms energy: -108.161275 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -27.503 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -325.609069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.609069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609069 (E_RNA) where: Base-Base interactions energy: -215.289 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.560 local terms energy: -109.759555 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -26.882 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -278.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.812263 (E_RNA) where: Base-Base interactions energy: -197.291 where: short stacking energy: -72.581 Base-Backbone interact. energy: 0.291 local terms energy: -81.812397 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.036 (S_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: 363 Temperature: 1.050000 Total energy: -304.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.552323 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -65.878 Base-Backbone interact. energy: 0.443 local terms energy: -93.223510 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.004 (S_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: 363 Temperature: 1.100000 Total energy: -283.244959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.260251 (E_RNA) where: Base-Base interactions energy: -183.485 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.227 local terms energy: -99.548136 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.015 (S_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: -220.168191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.168191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965477 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -63.608 Base-Backbone interact. energy: -1.149 local terms energy: -78.400933 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -176.180795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.180795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.275133 (E_RNA) where: Base-Base interactions energy: -97.022 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.342 local terms energy: -78.910782 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.094 (S_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: 363 Temperature: 1.250000 Total energy: -164.667104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.667104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.000418 (E_RNA) where: Base-Base interactions energy: -97.776 where: short stacking energy: -36.451 Base-Backbone interact. energy: -1.623 local terms energy: -65.601929 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.333 (S_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: 363 Temperature: 1.300000 Total energy: -162.670306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.670306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.808339 (E_RNA) where: Base-Base interactions energy: -86.954 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.259 local terms energy: -75.595094 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.138 (S_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: 363 Temperature: 1.350000 Total energy: -159.047271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.047271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.092871 (E_RNA) where: Base-Base interactions energy: -84.791 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.254 local terms energy: -74.048234 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.046 (S_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: 364 Temperature: 0.900000 Total energy: -327.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347239 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.010 local terms energy: -99.307089 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -25.167 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -280.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035580 (E_RNA) where: Base-Base interactions energy: -181.575 where: short stacking energy: -80.580 Base-Backbone interact. energy: -0.131 local terms energy: -99.330143 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.527 (S_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: 364 Temperature: 1.000000 Total energy: -289.915127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.915127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.929602 (E_RNA) where: Base-Base interactions energy: -197.150 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.572 local terms energy: -92.207176 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.014 (S_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: -275.082178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.082178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108993 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.329 local terms energy: -82.161313 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.027 (S_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: 364 Temperature: 1.100000 Total energy: -272.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.036538 (E_RNA) where: Base-Base interactions energy: -182.280 where: short stacking energy: -72.565 Base-Backbone interact. energy: -0.429 local terms energy: -90.327289 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.091 (S_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: -250.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097530 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.103 local terms energy: -83.402470 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.049 (S_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: -183.815328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.815328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.920058 (E_RNA) where: Base-Base interactions energy: -103.142 where: short stacking energy: -52.822 Base-Backbone interact. energy: 1.619 local terms energy: -82.396499 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.105 (S_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: 364 Temperature: 1.250000 Total energy: -171.963489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.963489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.969760 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -46.982 Base-Backbone interact. energy: 0.133 local terms energy: -69.124975 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.006 (S_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: 364 Temperature: 1.300000 Total energy: -167.031928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.031928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.183555 (E_RNA) where: Base-Base interactions energy: -89.494 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.106 local terms energy: -77.583406 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.152 (S_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: 364 Temperature: 1.350000 Total energy: -155.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.101930 (E_RNA) where: Base-Base interactions energy: -93.041 where: short stacking energy: -48.283 Base-Backbone interact. energy: 0.242 local terms energy: -62.302461 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -6.354 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -324.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224856 (E_RNA) where: Base-Base interactions energy: -229.109 where: short stacking energy: -93.149 Base-Backbone interact. energy: 2.850 local terms energy: -97.965232 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.059 (S_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: 365 Temperature: 0.950000 Total energy: -290.079715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.079715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230412 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.329 local terms energy: -91.403295 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -291.684487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.684487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.816952 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.274 local terms energy: -80.998514 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.132 (S_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: 365 Temperature: 1.050000 Total energy: -283.888807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.888807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.920311 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.336 local terms energy: -99.731155 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.032 (S_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: 365 Temperature: 1.100000 Total energy: -278.267240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.267240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.267240 (E_RNA) where: Base-Base interactions energy: -191.221 where: short stacking energy: -69.981 Base-Backbone interact. energy: -1.736 local terms energy: -85.310253 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -17.098 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -247.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.169793 (E_RNA) where: Base-Base interactions energy: -169.900 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.356 local terms energy: -76.913330 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.018 (S_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: -182.998216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.998216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.998216 (E_RNA) where: Base-Base interactions energy: -111.566 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.340 local terms energy: -71.091383 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -159.694890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.694890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.711014 (E_RNA) where: Base-Base interactions energy: -86.216 where: short stacking energy: -46.518 Base-Backbone interact. energy: 0.394 local terms energy: -73.889700 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.016 (S_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: 365 Temperature: 1.300000 Total energy: -156.702998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.702998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.708181 (E_RNA) where: Base-Base interactions energy: -91.988 where: short stacking energy: -46.245 Base-Backbone interact. energy: -0.510 local terms energy: -64.210568 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.005 (S_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: 365 Temperature: 1.350000 Total energy: -138.523093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.523093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.069852 (E_RNA) where: Base-Base interactions energy: -66.320 where: short stacking energy: -26.320 Base-Backbone interact. energy: 0.231 local terms energy: -72.980392 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -309.702052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.702052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.832193 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -70.660 Base-Backbone interact. energy: -1.117 local terms energy: -86.100967 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -316.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.425557 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.563 local terms energy: -98.051440 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -302.501786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.501786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.501786 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -70.497 Base-Backbone interact. energy: 0.063 local terms energy: -100.331631 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -22.436 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: 366 Temperature: 1.050000 Total energy: -289.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.804467 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.486 local terms energy: -89.619440 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -24.556 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: 366 Temperature: 1.100000 Total energy: -292.594898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.594898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.836146 (E_RNA) where: Base-Base interactions energy: -203.234 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.984 local terms energy: -88.617570 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.241 (S_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: 366 Temperature: 1.150000 Total energy: -248.780053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.780053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.820557 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -65.274 Base-Backbone interact. energy: 0.064 local terms energy: -85.572114 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.041 (S_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: -179.978673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.009908 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.167 local terms energy: -72.560613 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -161.298683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.298683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.298683 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.177 local terms energy: -72.161858 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -2.195 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: 366 Temperature: 1.300000 Total energy: -158.024933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.024933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.767070 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.043 local terms energy: -83.226831 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -156.925602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.986570 (E_RNA) where: Base-Base interactions energy: -93.120 where: short stacking energy: -49.594 Base-Backbone interact. energy: 0.538 local terms energy: -64.404984 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -2.559 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -316.005022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.005022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.006325 (E_RNA) where: Base-Base interactions energy: -227.587 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.618 local terms energy: -87.802193 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -316.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.460558 (E_RNA) where: Base-Base interactions energy: -222.755 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.668 local terms energy: -93.038269 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -22.419 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: 367 Temperature: 1.000000 Total energy: -295.292885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.292885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.325877 (E_RNA) where: Base-Base interactions energy: -194.318 where: short stacking energy: -78.512 Base-Backbone interact. energy: -2.641 local terms energy: -98.367131 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.033 (S_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: 367 Temperature: 1.050000 Total energy: -274.904850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054145 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.650 local terms energy: -79.129543 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.149 (S_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: 367 Temperature: 1.100000 Total energy: -286.575420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.581298 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.534 local terms energy: -92.674171 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -199.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.991935 (E_RNA) where: Base-Base interactions energy: -123.834 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.120 local terms energy: -76.037268 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.140 (S_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: 367 Temperature: 1.200000 Total energy: -253.171824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.171824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.221159 (E_RNA) where: Base-Base interactions energy: -165.793 where: short stacking energy: -73.733 Base-Backbone interact. energy: 0.294 local terms energy: -87.722088 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.049 (S_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: 367 Temperature: 1.250000 Total energy: -177.429979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.429979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.662967 (E_RNA) where: Base-Base interactions energy: -91.938 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.183 local terms energy: -85.542010 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.233 (S_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: 367 Temperature: 1.300000 Total energy: -161.038266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.038266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.305688 (E_RNA) where: Base-Base interactions energy: -87.806 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.230 local terms energy: -73.270006 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -151.111458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.163187 (E_RNA) where: Base-Base interactions energy: -97.092 where: short stacking energy: -40.364 Base-Backbone interact. energy: -0.017 local terms energy: -54.054031 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -325.954455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.973452 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.435 local terms energy: -100.941728 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.019 (S_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: 368 Temperature: 0.950000 Total energy: -313.843804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891093 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -74.754 Base-Backbone interact. energy: -1.288 local terms energy: -97.611641 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -282.051416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.051416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.137873 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -73.658 Base-Backbone interact. energy: -1.702 local terms energy: -85.967615 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.086 (S_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: -277.542148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.542148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.542148 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.389 local terms energy: -88.523724 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -271.100369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.100369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.100369 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.713 local terms energy: -88.826208 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -14.657 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: 368 Temperature: 1.150000 Total energy: -195.683378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.683378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.707204 (E_RNA) where: Base-Base interactions energy: -112.471 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.201 local terms energy: -83.034803 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.024 (S_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: 368 Temperature: 1.200000 Total energy: -187.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.167294 (E_RNA) where: Base-Base interactions energy: -112.824 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.244 local terms energy: -74.099351 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -181.755338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.755338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884946 (E_RNA) where: Base-Base interactions energy: -110.107 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.588 local terms energy: -71.190261 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.130 (S_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: 368 Temperature: 1.300000 Total energy: -159.893740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.893740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.617252 (E_RNA) where: Base-Base interactions energy: -83.237 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.141 local terms energy: -77.239056 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -144.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.978518 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.141 local terms energy: -65.681733 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -321.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.028390 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.897 local terms energy: -94.116949 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -22.128 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -309.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.401372 (E_RNA) where: Base-Base interactions energy: -222.272 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.739 local terms energy: -86.389606 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -284.084960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.084960 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.355 local terms energy: -88.763901 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -285.576166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.576166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.576166 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.266 local terms energy: -92.835286 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -282.776778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.776778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870415 (E_RNA) where: Base-Base interactions energy: -199.249 where: short stacking energy: -72.726 Base-Backbone interact. energy: -1.104 local terms energy: -82.517665 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -180.709723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.709723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.756966 (E_RNA) where: Base-Base interactions energy: -95.546 where: short stacking energy: -58.278 Base-Backbone interact. energy: -0.137 local terms energy: -85.073772 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.047 (S_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: 369 Temperature: 1.200000 Total energy: -173.140952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.140952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.140952 (E_RNA) where: Base-Base interactions energy: -107.436 where: short stacking energy: -59.158 Base-Backbone interact. energy: 0.825 local terms energy: -66.529464 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: -14.226 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -168.688559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.688559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.688559 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.661 local terms energy: -73.398442 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -8.729 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -173.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.776892 (E_RNA) where: Base-Base interactions energy: -96.087 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.145 local terms energy: -77.545087 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -142.967737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.967737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.995330 (E_RNA) where: Base-Base interactions energy: -89.372 where: short stacking energy: -35.709 Base-Backbone interact. energy: 0.943 local terms energy: -54.566697 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -315.807003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.807003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.868087 (E_RNA) where: Base-Base interactions energy: -228.486 where: short stacking energy: -88.787 Base-Backbone interact. energy: -1.483 local terms energy: -85.898844 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -315.576161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.576161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.645015 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -83.166 Base-Backbone interact. energy: -1.801 local terms energy: -94.401735 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -294.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.683332 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -80.213 Base-Backbone interact. energy: -1.059 local terms energy: -98.040222 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.027 (S_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: -282.440725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.440725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.440725 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.586 local terms energy: -85.988404 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -21.335 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -207.989455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.989455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994496 (E_RNA) where: Base-Base interactions energy: -120.149 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.043 local terms energy: -87.802331 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -278.159876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.243008 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.216 local terms energy: -88.723397 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.083 (S_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: 370 Temperature: 1.200000 Total energy: -170.238521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.238521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.360164 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.830 local terms energy: -74.807731 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.122 (S_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: 370 Temperature: 1.250000 Total energy: -182.048570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.048570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.315195 (E_RNA) where: Base-Base interactions energy: -92.288 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.030 local terms energy: -89.996776 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -159.493334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.493334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.493472 (E_RNA) where: Base-Base interactions energy: -82.993 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.166 local terms energy: -76.334379 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -10.815 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -148.346674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.346674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.438723 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.182 local terms energy: -62.755764 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -313.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.114324 (E_RNA) where: Base-Base interactions energy: -224.081 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.813 local terms energy: -88.220021 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -298.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845305 (E_RNA) where: Base-Base interactions energy: -196.807 where: short stacking energy: -85.134 Base-Backbone interact. energy: -1.551 local terms energy: -100.487119 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -314.083805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.083805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.090120 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -82.314 Base-Backbone interact. energy: -1.081 local terms energy: -87.636873 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -275.296481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.296481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407011 (E_RNA) where: Base-Base interactions energy: -197.276 where: short stacking energy: -67.946 Base-Backbone interact. energy: -1.174 local terms energy: -76.956802 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -192.371529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.429021 (E_RNA) where: Base-Base interactions energy: -104.921 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.121 local terms energy: -87.386394 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -263.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.027528 (E_RNA) where: Base-Base interactions energy: -180.693 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.048 local terms energy: -83.287019 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.161 (S_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: 371 Temperature: 1.200000 Total energy: -167.176566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.176566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.238617 (E_RNA) where: Base-Base interactions energy: -83.516 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.509 local terms energy: -83.213470 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.062 (S_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: 371 Temperature: 1.250000 Total energy: -166.660137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.660137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.705249 (E_RNA) where: Base-Base interactions energy: -95.381 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.392 local terms energy: -70.932624 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -144.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.418664 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -40.311 Base-Backbone interact. energy: -0.161 local terms energy: -64.235298 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -4.506 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -152.364114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.364114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.391817 (E_RNA) where: Base-Base interactions energy: -83.979 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.196 local terms energy: -68.216958 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.028 (S_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: 372 Temperature: 0.900000 Total energy: -304.058274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.058274 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.809 local terms energy: -95.530636 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -17.373 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -312.997552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.997552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.997552 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.583 local terms energy: -89.401247 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -15.266 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -315.332554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.332554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.346849 (E_RNA) where: Base-Base interactions energy: -222.980 where: short stacking energy: -88.950 Base-Backbone interact. energy: -1.060 local terms energy: -91.307312 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -276.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.251034 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -57.469 Base-Backbone interact. energy: -1.537 local terms energy: -84.731727 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 0.293 (S_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: 372 Temperature: 1.100000 Total energy: -266.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.881821 (E_RNA) where: Base-Base interactions energy: -173.901 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.609 local terms energy: -92.371515 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -16.828 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -176.140775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.140775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.190108 (E_RNA) where: Base-Base interactions energy: -95.252 where: short stacking energy: -51.500 Base-Backbone interact. energy: -0.120 local terms energy: -80.818012 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.049 (S_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: 372 Temperature: 1.200000 Total energy: -174.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.987071 (E_RNA) where: Base-Base interactions energy: -95.838 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.291 local terms energy: -78.857645 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -10.871 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -181.820096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.903515 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -61.217 Base-Backbone interact. energy: 0.988 local terms energy: -80.166846 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.083 (S_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: 372 Temperature: 1.300000 Total energy: -160.358774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.358774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.263810 (E_RNA) where: Base-Base interactions energy: -82.866 where: short stacking energy: -52.455 Base-Backbone interact. energy: 0.776 local terms energy: -79.173724 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.905 (S_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: 372 Temperature: 1.350000 Total energy: -145.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.923997 (E_RNA) where: Base-Base interactions energy: -77.369 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.166 local terms energy: -68.389158 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.013 (S_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: 373 Temperature: 0.900000 Total energy: -310.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.354561 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -73.527 Base-Backbone interact. energy: -1.070 local terms energy: -103.730119 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -312.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393032 (E_RNA) where: Base-Base interactions energy: -218.597 where: short stacking energy: -78.001 Base-Backbone interact. energy: -1.108 local terms energy: -92.687490 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -301.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.646146 (E_RNA) where: Base-Base interactions energy: -212.461 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.803 local terms energy: -88.381774 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.070 (S_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: 373 Temperature: 1.050000 Total energy: -284.424479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.424479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.424479 (E_RNA) where: Base-Base interactions energy: -184.312 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.210 local terms energy: -99.902404 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -26.996 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: 373 Temperature: 1.100000 Total energy: -282.347145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.347145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405893 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -63.108 Base-Backbone interact. energy: 0.989 local terms energy: -91.222076 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.059 (S_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: 373 Temperature: 1.150000 Total energy: -186.696615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.696615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.722216 (E_RNA) where: Base-Base interactions energy: -113.769 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.179 local terms energy: -72.773438 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -171.584282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.584282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.592125 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -46.714 Base-Backbone interact. energy: -0.162 local terms energy: -76.030893 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -172.474261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.474261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.475901 (E_RNA) where: Base-Base interactions energy: -104.008 where: short stacking energy: -53.071 Base-Backbone interact. energy: 0.049 local terms energy: -68.516309 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.002 (S_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: 373 Temperature: 1.300000 Total energy: -158.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.196133 (E_RNA) where: Base-Base interactions energy: -75.726 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.259 local terms energy: -82.211565 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -9.615 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -155.381630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.381630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.560305 (E_RNA) where: Base-Base interactions energy: -82.988 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.146 local terms energy: -72.426532 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -325.953821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026952 (E_RNA) where: Base-Base interactions energy: -220.972 where: short stacking energy: -89.177 Base-Backbone interact. energy: -1.197 local terms energy: -103.857764 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -300.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.945113 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.875 local terms energy: -94.081343 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -314.549952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.549952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549952 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -78.552 Base-Backbone interact. energy: 0.965 local terms energy: -96.091888 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -19.193 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: 374 Temperature: 1.050000 Total energy: -275.753562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.753562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.204858 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.181 local terms energy: -93.975483 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.451 (S_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: 374 Temperature: 1.100000 Total energy: -266.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.991004 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.975 local terms energy: -74.494776 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -222.594127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.594127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.738558 (E_RNA) where: Base-Base interactions energy: -138.418 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.081 local terms energy: -84.239202 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -173.153446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.167065 (E_RNA) where: Base-Base interactions energy: -91.588 where: short stacking energy: -51.219 Base-Backbone interact. energy: 0.771 local terms energy: -82.349831 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -172.858471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.858471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.079404 (E_RNA) where: Base-Base interactions energy: -94.584 where: short stacking energy: -50.054 Base-Backbone interact. energy: 0.467 local terms energy: -78.962812 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -161.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219937 (E_RNA) where: Base-Base interactions energy: -90.844 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.155 local terms energy: -70.220585 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.017 (S_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: 374 Temperature: 1.350000 Total energy: -143.017889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.102212 (E_RNA) where: Base-Base interactions energy: -77.295 where: short stacking energy: -39.979 Base-Backbone interact. energy: 1.452 local terms energy: -67.259101 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -324.523633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.523633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546198 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -91.759 Base-Backbone interact. energy: -0.708 local terms energy: -107.180628 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -318.465163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.465163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.499049 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.821 local terms energy: -99.918075 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -290.547560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.547560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.597612 (E_RNA) where: Base-Base interactions energy: -203.851 where: short stacking energy: -78.192 Base-Backbone interact. energy: 0.250 local terms energy: -86.996515 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -278.564378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.674732 (E_RNA) where: Base-Base interactions energy: -189.644 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.100 local terms energy: -88.930698 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.110 (S_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: 375 Temperature: 1.100000 Total energy: -280.390650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.390650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.612390 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -79.924 Base-Backbone interact. energy: 1.925 local terms energy: -93.454695 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.222 (S_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: 375 Temperature: 1.150000 Total energy: -172.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.918346 (E_RNA) where: Base-Base interactions energy: -90.740 where: short stacking energy: -49.506 Base-Backbone interact. energy: 2.360 local terms energy: -84.538319 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.148 (S_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: 375 Temperature: 1.200000 Total energy: -234.730317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.730317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833442 (E_RNA) where: Base-Base interactions energy: -145.254 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.583 local terms energy: -88.996678 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -150.292332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.292332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.411767 (E_RNA) where: Base-Base interactions energy: -78.654 where: short stacking energy: -48.261 Base-Backbone interact. energy: -0.717 local terms energy: -71.041101 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -172.662889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.662889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.690943 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.418 local terms energy: -71.451467 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.028 (S_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: 375 Temperature: 1.350000 Total energy: -159.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.071826 (E_RNA) where: Base-Base interactions energy: -84.066 where: short stacking energy: -40.216 Base-Backbone interact. energy: 3.478 local terms energy: -78.483125 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -8.542 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -325.481198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.481198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481198 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.562 local terms energy: -100.376700 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -28.300 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -311.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.812669 (E_RNA) where: Base-Base interactions energy: -212.331 where: short stacking energy: -79.008 Base-Backbone interact. energy: -1.087 local terms energy: -98.394963 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -19.511 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: 376 Temperature: 1.000000 Total energy: -286.313792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.313792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.910310 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -71.927 Base-Backbone interact. energy: -2.347 local terms energy: -91.872793 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.597 (S_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: -270.040915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.108698 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.192 local terms energy: -91.116244 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -198.509952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.536879 (E_RNA) where: Base-Base interactions energy: -113.125 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.238 local terms energy: -85.174037 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -270.122935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.122935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.122935 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -80.022 Base-Backbone interact. energy: 0.951 local terms energy: -94.260168 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -224.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.884099 (E_RNA) where: Base-Base interactions energy: -127.969 where: short stacking energy: -60.393 Base-Backbone interact. energy: -2.167 local terms energy: -94.747647 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -178.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.918754 (E_RNA) where: Base-Base interactions energy: -103.323 where: short stacking energy: -41.964 Base-Backbone interact. energy: 0.006 local terms energy: -75.601972 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -149.258594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.258594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.522601 (E_RNA) where: Base-Base interactions energy: -85.073 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.213 local terms energy: -64.236006 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.264 (S_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: 376 Temperature: 1.350000 Total energy: -162.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.454301 (E_RNA) where: Base-Base interactions energy: -93.173 where: short stacking energy: -57.035 Base-Backbone interact. energy: -0.057 local terms energy: -69.223961 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -323.187255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187255 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.408 local terms energy: -99.914681 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -292.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.215747 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -78.650 Base-Backbone interact. energy: -1.708 local terms energy: -92.387196 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -311.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.515170 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.844 local terms energy: -81.823085 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -197.582546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582546 (E_RNA) where: Base-Base interactions energy: -111.169 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.121 local terms energy: -86.292168 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -15.373 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: 377 Temperature: 1.100000 Total energy: -266.439086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.439086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521901 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.564 local terms energy: -79.138385 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.083 (S_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: 377 Temperature: 1.150000 Total energy: -224.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.779081 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.219 local terms energy: -87.827070 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -217.080240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.080240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118981 (E_RNA) where: Base-Base interactions energy: -135.427 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.851 local terms energy: -82.840779 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -167.335235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.335235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.383413 (E_RNA) where: Base-Base interactions energy: -91.930 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.168 local terms energy: -75.285668 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.048 (S_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: 377 Temperature: 1.300000 Total energy: -171.371001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.371001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.383495 (E_RNA) where: Base-Base interactions energy: -111.337 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.344 local terms energy: -59.702657 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.012 (S_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: 377 Temperature: 1.350000 Total energy: -153.304842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.304842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.395459 (E_RNA) where: Base-Base interactions energy: -89.980 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.261 local terms energy: -63.154838 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -328.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.848843 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.280 local terms energy: -100.478702 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -305.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.135761 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.461 local terms energy: -91.470228 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -21.442 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -311.665996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.701503 (E_RNA) where: Base-Base interactions energy: -221.544 where: short stacking energy: -83.626 Base-Backbone interact. energy: -1.462 local terms energy: -88.694800 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -207.835782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.835782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.873483 (E_RNA) where: Base-Base interactions energy: -110.710 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.031 local terms energy: -97.132515 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -273.138601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140709 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.260 local terms energy: -83.219244 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -220.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.467469 (E_RNA) where: Base-Base interactions energy: -132.791 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.203 local terms energy: -87.473180 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -240.438380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.438380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464838 (E_RNA) where: Base-Base interactions energy: -158.130 where: short stacking energy: -63.571 Base-Backbone interact. energy: 0.743 local terms energy: -83.078161 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -169.013309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.013309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.013309 (E_RNA) where: Base-Base interactions energy: -85.810 where: short stacking energy: -40.917 Base-Backbone interact. energy: -0.460 local terms energy: -82.743690 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -7.784 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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -168.540400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.540400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.569561 (E_RNA) where: Base-Base interactions energy: -92.844 where: short stacking energy: -51.953 Base-Backbone interact. energy: -1.339 local terms energy: -74.387382 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.029 (S_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: 378 Temperature: 1.350000 Total energy: -132.248586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.248586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128489 (E_RNA) where: Base-Base interactions energy: -75.999 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.338 local terms energy: -57.791752 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -324.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.235459 (E_RNA) where: Base-Base interactions energy: -221.741 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.453 local terms energy: -102.041373 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -20.810 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -320.814443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.814443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.831897 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -85.497 Base-Backbone interact. energy: -1.406 local terms energy: -85.380064 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -292.696601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.696601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.705051 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.676 local terms energy: -93.746268 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.008 (S_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: 379 Temperature: 1.050000 Total energy: -281.230280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230280 (E_RNA) where: Base-Base interactions energy: -193.041 where: short stacking energy: -68.998 Base-Backbone interact. energy: 0.282 local terms energy: -88.471346 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -16.371 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -199.344548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.344548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.344548 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.019 local terms energy: -81.021232 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -14.572 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -273.184651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.208426 (E_RNA) where: Base-Base interactions energy: -181.512 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.499 local terms energy: -91.197708 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.024 (S_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: 379 Temperature: 1.200000 Total energy: -181.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995168 (E_RNA) where: Base-Base interactions energy: -101.504 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.616 local terms energy: -79.875364 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -166.562256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.562256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.574524 (E_RNA) where: Base-Base interactions energy: -83.336 where: short stacking energy: -42.486 Base-Backbone interact. energy: -0.734 local terms energy: -82.504635 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.012 (S_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: 379 Temperature: 1.300000 Total energy: -147.600337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.600337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945502 (E_RNA) where: Base-Base interactions energy: -73.485 where: short stacking energy: -43.101 Base-Backbone interact. energy: 1.123 local terms energy: -75.582800 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.345 (S_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: 379 Temperature: 1.350000 Total energy: -134.639020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.639020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.669554 (E_RNA) where: Base-Base interactions energy: -79.408 where: short stacking energy: -35.279 Base-Backbone interact. energy: -0.260 local terms energy: -55.001629 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -320.403923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436859 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.778 local terms energy: -97.566188 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.033 (S_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: 380 Temperature: 0.950000 Total energy: -312.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.462448 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.926 local terms energy: -87.159803 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -18.878 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: 380 Temperature: 1.000000 Total energy: -292.466179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483632 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -76.568 Base-Backbone interact. energy: -1.497 local terms energy: -84.224246 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.017 (S_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: -280.083450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.083450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.083450 (E_RNA) where: Base-Base interactions energy: -192.947 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.292 local terms energy: -86.844291 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -276.389967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.515012 (E_RNA) where: Base-Base interactions energy: -183.136 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.404 local terms energy: -92.974660 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.125 (S_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: 380 Temperature: 1.150000 Total energy: -193.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.167645 (E_RNA) where: Base-Base interactions energy: -129.678 where: short stacking energy: -68.892 Base-Backbone interact. energy: 0.524 local terms energy: -64.013536 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -163.375690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.375690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.636011 (E_RNA) where: Base-Base interactions energy: -92.111 where: short stacking energy: -54.069 Base-Backbone interact. energy: 2.878 local terms energy: -74.403678 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -173.427914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.427914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.427914 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.688 local terms energy: -80.408450 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -10.787 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -151.162285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.162285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.236088 (E_RNA) where: Base-Base interactions energy: -79.478 where: short stacking energy: -44.765 Base-Backbone interact. energy: 0.261 local terms energy: -72.018330 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -153.684741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.684741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.756391 (E_RNA) where: Base-Base interactions energy: -87.987 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.146 local terms energy: -65.623698 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -326.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.843901 (E_RNA) where: Base-Base interactions energy: -220.790 where: short stacking energy: -90.420 Base-Backbone interact. energy: -1.705 local terms energy: -104.349685 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -309.260221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.260221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.353551 (E_RNA) where: Base-Base interactions energy: -210.343 where: short stacking energy: -77.069 Base-Backbone interact. energy: 0.914 local terms energy: -99.924910 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.093 (S_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: 381 Temperature: 1.000000 Total energy: -294.772331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772331 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.561 local terms energy: -92.535375 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -21.416 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: 381 Temperature: 1.050000 Total energy: -271.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037943 (E_RNA) where: Base-Base interactions energy: -181.223 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.783 local terms energy: -89.031857 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -23.004 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: 381 Temperature: 1.100000 Total energy: -275.401887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.401887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.471950 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -73.118 Base-Backbone interact. energy: 0.713 local terms energy: -80.685662 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.070 (S_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: 381 Temperature: 1.150000 Total energy: -192.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.034281 (E_RNA) where: Base-Base interactions energy: -109.861 where: short stacking energy: -58.075 Base-Backbone interact. energy: 1.070 local terms energy: -83.243755 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -163.127851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.127851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.140625 (E_RNA) where: Base-Base interactions energy: -76.277 where: short stacking energy: -40.213 Base-Backbone interact. energy: -0.502 local terms energy: -86.361894 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -160.329239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.329239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.348218 (E_RNA) where: Base-Base interactions energy: -86.259 where: short stacking energy: -52.173 Base-Backbone interact. energy: 0.253 local terms energy: -74.342000 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -163.022706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.022706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.022706 (E_RNA) where: Base-Base interactions energy: -91.489 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.242 local terms energy: -71.291653 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -2.717 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -139.823566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.823566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.904648 (E_RNA) where: Base-Base interactions energy: -80.183 where: short stacking energy: -44.163 Base-Backbone interact. energy: 1.036 local terms energy: -60.757374 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.081 (S_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: 382 Temperature: 0.900000 Total energy: -302.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001074 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -72.930 Base-Backbone interact. energy: -1.159 local terms energy: -95.134601 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -311.309476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.309476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.309476 (E_RNA) where: Base-Base interactions energy: -213.615 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.014 local terms energy: -97.680638 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -21.615 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: 382 Temperature: 1.000000 Total energy: -279.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582329 (E_RNA) where: Base-Base interactions energy: -184.648 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.310 local terms energy: -94.624916 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.050 (S_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: 382 Temperature: 1.050000 Total energy: -285.040400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.259211 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -63.764 Base-Backbone interact. energy: -1.063 local terms energy: -87.447610 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.219 (S_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: 382 Temperature: 1.100000 Total energy: -273.944175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.997579 (E_RNA) where: Base-Base interactions energy: -186.062 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.534 local terms energy: -87.401266 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.053 (S_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: 382 Temperature: 1.150000 Total energy: -181.412397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.412397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.435911 (E_RNA) where: Base-Base interactions energy: -94.111 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.163 local terms energy: -87.161897 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.024 (S_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: -167.481613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.549965 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.323 local terms energy: -74.200901 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -170.038006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.038006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.532454 (E_RNA) where: Base-Base interactions energy: -99.499 where: short stacking energy: -53.785 Base-Backbone interact. energy: 0.610 local terms energy: -71.642676 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.494 (S_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: 382 Temperature: 1.300000 Total energy: -165.603239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.603239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889740 (E_RNA) where: Base-Base interactions energy: -91.995 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.116 local terms energy: -73.778674 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -143.744212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.744212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.755464 (E_RNA) where: Base-Base interactions energy: -78.489 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.962 local terms energy: -64.304902 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.011 (S_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: 383 Temperature: 0.900000 Total energy: -303.289005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.289005 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.649 local terms energy: -101.923368 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.807 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -314.296522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338888 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.262 local terms energy: -96.394585 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.042 (S_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: 383 Temperature: 1.000000 Total energy: -279.941797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.941797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.941797 (E_RNA) where: Base-Base interactions energy: -187.302 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.369 local terms energy: -92.271070 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -278.205825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.205825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226302 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.079 local terms energy: -82.152048 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.020 (S_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: 383 Temperature: 1.100000 Total energy: -296.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.602869 (E_RNA) where: Base-Base interactions energy: -207.857 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.926 local terms energy: -87.819905 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -173.340090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.340090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.641140 (E_RNA) where: Base-Base interactions energy: -98.668 where: short stacking energy: -48.489 Base-Backbone interact. energy: -0.303 local terms energy: -74.670527 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.301 (S_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: 383 Temperature: 1.200000 Total energy: -181.150405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.150405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353484 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.258 local terms energy: -84.175992 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.203 (S_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: 383 Temperature: 1.250000 Total energy: -167.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.872017 (E_RNA) where: Base-Base interactions energy: -99.788 where: short stacking energy: -50.125 Base-Backbone interact. energy: -0.015 local terms energy: -68.069183 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -153.973982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.973982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.030530 (E_RNA) where: Base-Base interactions energy: -76.411 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.203 local terms energy: -77.416046 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -144.104686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.104686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.118394 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -33.257 Base-Backbone interact. energy: 0.698 local terms energy: -68.339712 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -317.521674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.521674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.526339 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.403 local terms energy: -102.040425 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -306.132533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.132533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.277233 (E_RNA) where: Base-Base interactions energy: -209.017 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.815 local terms energy: -96.445844 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. 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: -290.853363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.853363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.853363 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -75.100 Base-Backbone interact. energy: -1.131 local terms energy: -91.982783 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -15.395 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: 384 Temperature: 1.050000 Total energy: -261.652286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.652286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.658194 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.912 local terms energy: -97.118478 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.006 (S_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: 384 Temperature: 1.100000 Total energy: -308.140981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160958 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -72.143 Base-Backbone interact. energy: -0.945 local terms energy: -91.544268 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -170.481875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.481875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.509533 (E_RNA) where: Base-Base interactions energy: -94.163 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.252 local terms energy: -76.094509 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.028 (S_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: 384 Temperature: 1.200000 Total energy: -169.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.638710 (E_RNA) where: Base-Base interactions energy: -92.644 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.007 local terms energy: -76.986812 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -163.717664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.717664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.737726 (E_RNA) where: Base-Base interactions energy: -88.228 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.597 local terms energy: -74.913100 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -151.987938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339371 (E_RNA) where: Base-Base interactions energy: -91.518 where: short stacking energy: -48.177 Base-Backbone interact. energy: 0.349 local terms energy: -61.170482 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.351 (S_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: 384 Temperature: 1.350000 Total energy: -179.565330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.565330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.626738 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.241 local terms energy: -76.143155 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -319.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286828 (E_RNA) where: Base-Base interactions energy: -223.761 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.794 local terms energy: -94.732610 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -309.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422447 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.623 local terms energy: -96.182527 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -25.342 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -288.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.834124 (E_RNA) where: Base-Base interactions energy: -194.371 where: short stacking energy: -78.276 Base-Backbone interact. energy: 1.079 local terms energy: -95.542327 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.159 (S_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: 385 Temperature: 1.050000 Total energy: -308.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.093107 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.472 local terms energy: -85.616347 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.018 (S_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: 385 Temperature: 1.100000 Total energy: -278.254122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.254122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.273454 (E_RNA) where: Base-Base interactions energy: -194.489 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.594 local terms energy: -83.189917 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: -173.375214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.375214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.808377 (E_RNA) where: Base-Base interactions energy: -96.614 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.116 local terms energy: -77.078856 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -185.865464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.955565 (E_RNA) where: Base-Base interactions energy: -104.959 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.216 local terms energy: -80.781334 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -162.675623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.675623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.984478 (E_RNA) where: Base-Base interactions energy: -81.731 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.165 local terms energy: -81.088582 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.309 (S_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: 385 Temperature: 1.300000 Total energy: -166.635350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.635350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.678327 (E_RNA) where: Base-Base interactions energy: -95.230 where: short stacking energy: -48.379 Base-Backbone interact. energy: -0.056 local terms energy: -71.391756 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.043 (S_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: 385 Temperature: 1.350000 Total energy: -140.995310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.995310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.319461 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.385 local terms energy: -59.726279 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -320.047672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.047672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.129785 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.270 local terms energy: -98.238750 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -303.650136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666431 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.603 local terms energy: -95.311782 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.016 (S_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: 386 Temperature: 1.000000 Total energy: -297.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.129495 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.904 local terms energy: -88.566928 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.043 (S_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: -286.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.415151 (E_RNA) where: Base-Base interactions energy: -195.486 where: short stacking energy: -74.632 Base-Backbone interact. energy: -0.289 local terms energy: -90.639999 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.013 (S_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: 386 Temperature: 1.100000 Total energy: -275.213794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.213794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.213794 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.310 local terms energy: -92.742369 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -17.866 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: 386 Temperature: 1.150000 Total energy: -175.312706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.431540 (E_RNA) where: Base-Base interactions energy: -104.044 where: short stacking energy: -57.144 Base-Backbone interact. energy: -1.149 local terms energy: -70.238594 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -178.878224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.878224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.941365 (E_RNA) where: Base-Base interactions energy: -96.088 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.287 local terms energy: -82.565573 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -170.128745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.128745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.128745 (E_RNA) where: Base-Base interactions energy: -89.662 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.230 local terms energy: -80.236933 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -8.616 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -167.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515489 (E_RNA) where: Base-Base interactions energy: -94.056 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.095 local terms energy: -73.364258 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -141.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352640 (E_RNA) where: Base-Base interactions energy: -76.195 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.257 local terms energy: -65.900581 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -320.595505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.595505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.625175 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -93.984 Base-Backbone interact. energy: -0.426 local terms energy: -97.602772 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -303.590126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.763189 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -81.258 Base-Backbone interact. energy: -1.188 local terms energy: -89.628633 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.173 (S_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: 387 Temperature: 1.000000 Total energy: -286.016516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.016516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.105999 (E_RNA) where: Base-Base interactions energy: -187.139 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.414 local terms energy: -98.552465 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.089 (S_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: 387 Temperature: 1.050000 Total energy: -275.390681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.737355 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.194 local terms energy: -98.012987 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.347 (S_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: 387 Temperature: 1.100000 Total energy: -284.316275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.316275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.318258 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.359 local terms energy: -82.042294 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -172.739012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.739012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.762342 (E_RNA) where: Base-Base interactions energy: -88.117 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.496 local terms energy: -84.149836 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.023 (S_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: 387 Temperature: 1.200000 Total energy: -172.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.807979 (E_RNA) where: Base-Base interactions energy: -89.816 where: short stacking energy: -55.264 Base-Backbone interact. energy: -0.160 local terms energy: -82.832215 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -187.882743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.882743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.922803 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.279 local terms energy: -82.215925 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -169.681964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.681964 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -52.291 Base-Backbone interact. energy: 2.043 local terms energy: -72.263379 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -8.941 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: 387 Temperature: 1.350000 Total energy: -142.986770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.986770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.986770 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -35.066 Base-Backbone interact. energy: -0.693 local terms energy: -68.583098 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.847 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -302.901956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.901956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901956 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.833 local terms energy: -101.404200 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -21.835 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -320.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274992 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -93.639 Base-Backbone interact. energy: -0.279 local terms energy: -104.103978 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.146 (S_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: 388 Temperature: 1.000000 Total energy: -291.532657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.532657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.532657 (E_RNA) where: Base-Base interactions energy: -185.647 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.228 local terms energy: -105.657471 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.717 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -280.269975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.269975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.269975 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -74.047 Base-Backbone interact. energy: -1.202 local terms energy: -84.177395 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -18.894 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: 388 Temperature: 1.100000 Total energy: -294.162142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.162142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178296 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -79.276 Base-Backbone interact. energy: 0.048 local terms energy: -92.581091 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.016 (S_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: -200.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.196086 (E_RNA) where: Base-Base interactions energy: -111.507 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.330 local terms energy: -88.358898 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.005 (S_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: 388 Temperature: 1.200000 Total energy: -174.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.923757 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.146 local terms energy: -78.721759 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -169.754238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.754238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.100411 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -67.461 Base-Backbone interact. energy: 5.292 local terms energy: -71.607032 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -156.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.123976 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -44.343 Base-Backbone interact. energy: -0.941 local terms energy: -71.994437 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -139.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.262736 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.611 local terms energy: -57.410808 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.825 (S_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: 389 Temperature: 0.900000 Total energy: -311.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.962703 (E_RNA) where: Base-Base interactions energy: -219.735 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.817 local terms energy: -91.411324 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -21.526 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -317.827060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.827060 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -86.285 Base-Backbone interact. energy: 0.183 local terms energy: -89.984946 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -19.845 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: 389 Temperature: 1.000000 Total energy: -276.368579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.368579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.374415 (E_RNA) where: Base-Base interactions energy: -176.536 where: short stacking energy: -88.728 Base-Backbone interact. energy: 0.172 local terms energy: -100.011086 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.006 (S_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: -282.392265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.392265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398323 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.739 local terms energy: -94.831235 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.006 (S_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: 389 Temperature: 1.100000 Total energy: -282.148225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.148225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250763 (E_RNA) where: Base-Base interactions energy: -195.106 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.504 local terms energy: -86.641547 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -177.785696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.785696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.004737 (E_RNA) where: Base-Base interactions energy: -101.343 where: short stacking energy: -61.529 Base-Backbone interact. energy: -0.437 local terms energy: -76.225462 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.219 (S_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: 389 Temperature: 1.200000 Total energy: -189.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.892587 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -57.267 Base-Backbone interact. energy: 0.420 local terms energy: -74.741173 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -158.124625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.271774 (E_RNA) where: Base-Base interactions energy: -95.119 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.106 local terms energy: -63.047233 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -160.313518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.317835 (E_RNA) where: Base-Base interactions energy: -91.951 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.099 local terms energy: -68.268744 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -159.405084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.405084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.429340 (E_RNA) where: Base-Base interactions energy: -91.008 where: short stacking energy: -51.763 Base-Backbone interact. energy: 0.398 local terms energy: -68.819555 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.024 (S_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: 390 Temperature: 0.900000 Total energy: -324.643220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.643220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654789 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -92.344 Base-Backbone interact. energy: -1.272 local terms energy: -94.113475 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -310.775948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.775948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.775948 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -81.505 Base-Backbone interact. energy: -1.233 local terms energy: -98.652644 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -22.483 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -291.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.145121 (E_RNA) where: Base-Base interactions energy: -193.372 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.882 local terms energy: -96.891212 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -255.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.978297 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.206 local terms energy: -89.025187 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.027 (S_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: 390 Temperature: 1.100000 Total energy: -276.572564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.628525 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.234 local terms energy: -90.144396 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. 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: -213.064854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064854 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.094 local terms energy: -82.014669 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -8.151 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -162.420896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.420896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.660421 (E_RNA) where: Base-Base interactions energy: -95.845 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.487 local terms energy: -66.327857 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.240 (S_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: 390 Temperature: 1.250000 Total energy: -154.796105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.796105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.796105 (E_RNA) where: Base-Base interactions energy: -91.466 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.399 local terms energy: -63.729588 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: 2.524 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -159.218874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.218874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.589726 (E_RNA) where: Base-Base interactions energy: -81.882 where: short stacking energy: -42.270 Base-Backbone interact. energy: -0.483 local terms energy: -77.225238 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -155.269281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.269281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.683328 (E_RNA) where: Base-Base interactions energy: -87.568 where: short stacking energy: -44.504 Base-Backbone interact. energy: 0.492 local terms energy: -68.607815 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.414 (S_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: 391 Temperature: 0.900000 Total energy: -322.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838077 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.901 local terms energy: -104.199599 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.028 (S_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: 391 Temperature: 0.950000 Total energy: -307.441347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.441347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509900 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -83.542 Base-Backbone interact. energy: 0.304 local terms energy: -98.280317 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -306.950736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.950736 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -82.237 Base-Backbone interact. energy: -1.393 local terms energy: -92.457502 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.352 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -274.895559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.895559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.902437 (E_RNA) where: Base-Base interactions energy: -184.122 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.595 local terms energy: -90.186271 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -261.695772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.695772 (E_RNA) where: Base-Base interactions energy: -171.061 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.283 local terms energy: -90.352273 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -19.210 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: 391 Temperature: 1.150000 Total energy: -214.502322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518723 (E_RNA) where: Base-Base interactions energy: -134.738 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.234 local terms energy: -79.546632 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -170.165517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.215986 (E_RNA) where: Base-Base interactions energy: -91.470 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.708 local terms energy: -78.037443 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -142.905297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.905297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.913554 (E_RNA) where: Base-Base interactions energy: -76.295 where: short stacking energy: -33.835 Base-Backbone interact. energy: 0.315 local terms energy: -66.933382 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.008 (S_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: 391 Temperature: 1.300000 Total energy: -165.159306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.159306 (E_RNA) where: Base-Base interactions energy: -92.020 where: short stacking energy: -50.476 Base-Backbone interact. energy: -0.373 local terms energy: -72.766597 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -9.790 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: 391 Temperature: 1.350000 Total energy: -154.279469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.279469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.371628 (E_RNA) where: Base-Base interactions energy: -86.456 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.583 local terms energy: -67.332440 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.092 (S_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: 392 Temperature: 0.900000 Total energy: -335.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326320 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.663 local terms energy: -102.354178 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -303.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848061 (E_RNA) where: Base-Base interactions energy: -210.720 where: short stacking energy: -84.034 Base-Backbone interact. energy: -0.222 local terms energy: -92.905732 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -297.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.921748 (E_RNA) where: Base-Base interactions energy: -207.913 where: short stacking energy: -84.202 Base-Backbone interact. energy: 0.391 local terms energy: -90.399742 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -23.685 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -277.577051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.577051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.630899 (E_RNA) where: Base-Base interactions energy: -179.871 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.052 local terms energy: -97.707688 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.054 (S_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: 392 Temperature: 1.100000 Total energy: -250.638421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.639494 (E_RNA) where: Base-Base interactions energy: -165.842 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.412 local terms energy: -84.385531 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -218.469617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.469617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627684 (E_RNA) where: Base-Base interactions energy: -127.360 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.364 local terms energy: -90.902925 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.158 (S_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: 392 Temperature: 1.200000 Total energy: -175.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.201317 (E_RNA) where: Base-Base interactions energy: -92.885 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.105 local terms energy: -82.211528 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -154.798013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.798013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.840951 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -49.005 Base-Backbone interact. energy: -0.259 local terms energy: -71.156367 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.043 (S_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: 392 Temperature: 1.300000 Total energy: -169.085996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.085996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.145947 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.017 local terms energy: -77.256123 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -152.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.633781 (E_RNA) where: Base-Base interactions energy: -81.691 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.467 local terms energy: -71.476232 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.924 (S_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: 393 Temperature: 0.900000 Total energy: -331.941908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.000887 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -88.583 Base-Backbone interact. energy: -1.486 local terms energy: -105.705759 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -299.727609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.727609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.752752 (E_RNA) where: Base-Base interactions energy: -206.114 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.545 local terms energy: -93.094137 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -290.229493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.229493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.265609 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.239 local terms energy: -90.170753 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.036 (S_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: 393 Temperature: 1.050000 Total energy: -280.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.556098 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.778 local terms energy: -103.809558 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.072 (S_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: 393 Temperature: 1.100000 Total energy: -249.742786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.742786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.976163 (E_RNA) where: Base-Base interactions energy: -164.673 where: short stacking energy: -78.117 Base-Backbone interact. energy: 0.818 local terms energy: -86.121229 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -213.527975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.547214 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.916 local terms energy: -78.059448 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.019 (S_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: 393 Temperature: 1.200000 Total energy: -171.255803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.255803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393941 (E_RNA) where: Base-Base interactions energy: -92.059 where: short stacking energy: -53.914 Base-Backbone interact. energy: -0.213 local terms energy: -79.121954 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.138 (S_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: 393 Temperature: 1.250000 Total energy: -166.554582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.554582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.554582 (E_RNA) where: Base-Base interactions energy: -85.930 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.073 local terms energy: -80.551925 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -5.167 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: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -151.398042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.398042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.422254 (E_RNA) where: Base-Base interactions energy: -80.270 where: short stacking energy: -43.134 Base-Backbone interact. energy: 0.023 local terms energy: -71.175199 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -166.768871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.768871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.788628 (E_RNA) where: Base-Base interactions energy: -90.368 where: short stacking energy: -53.792 Base-Backbone interact. energy: 0.209 local terms energy: -76.629756 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.020 (S_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: 394 Temperature: 0.900000 Total energy: -328.319195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.319195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.319195 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.815 local terms energy: -104.333344 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -298.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982117 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.989 local terms energy: -94.403987 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.550 (S_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: 394 Temperature: 1.000000 Total energy: -294.701199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.731754 (E_RNA) where: Base-Base interactions energy: -196.220 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.239 local terms energy: -98.273224 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.031 (S_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: 394 Temperature: 1.050000 Total energy: -288.909368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.909368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.939142 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.531 local terms energy: -93.821700 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.030 (S_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: -226.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.712599 (E_RNA) where: Base-Base interactions energy: -144.036 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.105 local terms energy: -82.571340 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -246.859050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859050 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.387 local terms energy: -94.992539 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -157.138977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.138977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.147453 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.148 local terms energy: -78.903708 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.008 (S_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: 394 Temperature: 1.250000 Total energy: -155.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.656107 (E_RNA) where: Base-Base interactions energy: -96.387 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.360 local terms energy: -58.909880 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.157 (S_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: 394 Temperature: 1.300000 Total energy: -161.707945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.707945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.796193 (E_RNA) where: Base-Base interactions energy: -89.403 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.179 local terms energy: -72.214529 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.088 (S_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: 394 Temperature: 1.350000 Total energy: -159.242138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.242138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.276962 (E_RNA) where: Base-Base interactions energy: -89.633 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.052 local terms energy: -69.591526 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.035 (S_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: 395 Temperature: 0.900000 Total energy: -328.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588482 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.684 local terms energy: -97.882594 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -302.026090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.026090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.026090 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -85.310 Base-Backbone interact. energy: -1.295 local terms energy: -92.474668 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -25.572 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -288.431477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.431477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.499885 (E_RNA) where: Base-Base interactions energy: -194.572 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.134 local terms energy: -93.794379 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.068 (S_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: 395 Temperature: 1.050000 Total energy: -285.273143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.273143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427892 (E_RNA) where: Base-Base interactions energy: -191.726 where: short stacking energy: -72.903 Base-Backbone interact. energy: -0.238 local terms energy: -93.463918 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.155 (S_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: -248.890027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.890027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.890027 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.067 local terms energy: -88.535546 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.475 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -269.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.949096 (E_RNA) where: Base-Base interactions energy: -184.652 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.684 local terms energy: -84.613138 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -189.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.143990 (E_RNA) where: Base-Base interactions energy: -99.244 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.136 local terms energy: -89.764768 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.045 (S_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: 395 Temperature: 1.250000 Total energy: -181.975121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.975121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.975121 (E_RNA) where: Base-Base interactions energy: -105.154 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.132 local terms energy: -76.689260 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -13.916 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: 395 Temperature: 1.300000 Total energy: -158.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.275788 (E_RNA) where: Base-Base interactions energy: -87.011 where: short stacking energy: -39.763 Base-Backbone interact. energy: 0.223 local terms energy: -71.488027 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.041 (S_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: 395 Temperature: 1.350000 Total energy: -147.453879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.474921 (E_RNA) where: Base-Base interactions energy: -79.948 where: short stacking energy: -37.219 Base-Backbone interact. energy: 0.348 local terms energy: -67.875735 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.021 (S_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: 396 Temperature: 0.900000 Total energy: -332.088774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.088774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.126981 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.888 local terms energy: -100.779522 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -309.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.203178 (E_RNA) where: Base-Base interactions energy: -207.422 where: short stacking energy: -84.897 Base-Backbone interact. energy: -1.636 local terms energy: -100.144744 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.019 (S_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: 396 Temperature: 1.000000 Total energy: -287.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.532308 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.199 local terms energy: -99.282736 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -288.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.220936 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.304 local terms energy: -102.143310 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.148 (S_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: 396 Temperature: 1.100000 Total energy: -284.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.197075 (E_RNA) where: Base-Base interactions energy: -189.940 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.227 local terms energy: -95.030123 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -218.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.655599 (E_RNA) where: Base-Base interactions energy: -137.557 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.351 local terms energy: -80.747815 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -175.069658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.069658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.112573 (E_RNA) where: Base-Base interactions energy: -94.528 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.080 local terms energy: -80.504387 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.043 (S_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: 396 Temperature: 1.250000 Total energy: -166.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.457373 (E_RNA) where: Base-Base interactions energy: -79.532 where: short stacking energy: -42.936 Base-Backbone interact. energy: -0.228 local terms energy: -86.697319 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -162.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.737053 (E_RNA) where: Base-Base interactions energy: -85.839 where: short stacking energy: -36.586 Base-Backbone interact. energy: 1.753 local terms energy: -79.651302 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -147.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.237103 (E_RNA) where: Base-Base interactions energy: -74.821 where: short stacking energy: -36.305 Base-Backbone interact. energy: 1.303 local terms energy: -73.719915 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.009 (S_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: 397 Temperature: 0.900000 Total energy: -327.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.584221 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -86.048 Base-Backbone interact. energy: -1.004 local terms energy: -98.004782 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.026 (S_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: 397 Temperature: 0.950000 Total energy: -290.383666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383666 (E_RNA) where: Base-Base interactions energy: -194.836 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.471 local terms energy: -95.076874 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.543 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: 397 Temperature: 1.000000 Total energy: -287.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.572788 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.787 local terms energy: -96.098178 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -289.231215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.231215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.252761 (E_RNA) where: Base-Base interactions energy: -187.942 where: short stacking energy: -90.049 Base-Backbone interact. energy: -0.123 local terms energy: -101.188401 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.022 (S_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: 397 Temperature: 1.100000 Total energy: -272.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503858 (E_RNA) where: Base-Base interactions energy: -192.710 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.164 local terms energy: -79.629393 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -18.003 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: 397 Temperature: 1.150000 Total energy: -234.002471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.002471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.002471 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.155 local terms energy: -90.917726 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -180.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.684062 (E_RNA) where: Base-Base interactions energy: -98.244 where: short stacking energy: -55.733 Base-Backbone interact. energy: -0.601 local terms energy: -81.839931 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -12.236 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -177.363635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.363635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.717854 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.257 local terms energy: -79.480923 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -166.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.734238 (E_RNA) where: Base-Base interactions energy: -92.024 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.805 local terms energy: -73.904936 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -139.573726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.573726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.719313 (E_RNA) where: Base-Base interactions energy: -74.092 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.219 local terms energy: -65.408232 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -302.172423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.172423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.180028 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.730 local terms energy: -99.799385 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -321.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433041 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -87.671 Base-Backbone interact. energy: 1.324 local terms energy: -98.786749 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -297.157990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.157990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.190588 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.120 local terms energy: -97.929517 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.033 (S_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: 398 Temperature: 1.050000 Total energy: -285.466551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.466551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.501654 (E_RNA) where: Base-Base interactions energy: -190.563 where: short stacking energy: -76.724 Base-Backbone interact. energy: 0.701 local terms energy: -95.639168 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.035 (S_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: -225.650285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668229 (E_RNA) where: Base-Base interactions energy: -144.915 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.036 local terms energy: -80.717679 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -264.938309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.938309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049923 (E_RNA) where: Base-Base interactions energy: -183.077 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.287 local terms energy: -81.686497 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.112 (S_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: 398 Temperature: 1.200000 Total energy: -173.481155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.481155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.506497 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.069 local terms energy: -75.639335 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -2.079 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -174.395179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395179 (E_RNA) where: Base-Base interactions energy: -97.416 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.176 local terms energy: -76.802861 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.729 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -168.827225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.238830 (E_RNA) where: Base-Base interactions energy: -89.800 where: short stacking energy: -58.288 Base-Backbone interact. energy: -1.540 local terms energy: -78.899358 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 1.412 (S_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: 398 Temperature: 1.350000 Total energy: -150.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.342772 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.518 local terms energy: -66.704502 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -310.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.163026 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -90.435 Base-Backbone interact. energy: -0.353 local terms energy: -106.477982 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -326.135598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.146185 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.816 local terms energy: -100.624994 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -288.071311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.071311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249322 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.380 local terms energy: -92.009190 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.178 (S_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: 399 Temperature: 1.050000 Total energy: -283.196313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.196313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312294 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.178 local terms energy: -83.229782 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.116 (S_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: -218.879253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.879253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882614 (E_RNA) where: Base-Base interactions energy: -146.367 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.334 local terms energy: -72.181374 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -277.160378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.160378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.175587 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -64.736 Base-Backbone interact. energy: 0.191 local terms energy: -86.777772 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.015 (S_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: -165.660779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.660779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.660779 (E_RNA) where: Base-Base interactions energy: -92.068 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.881 local terms energy: -72.712131 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -8.114 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -163.095204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.224358 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -48.259 Base-Backbone interact. energy: -0.325 local terms energy: -73.511816 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -154.094753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.094753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.358348 (E_RNA) where: Base-Base interactions energy: -79.732 where: short stacking energy: -34.510 Base-Backbone interact. energy: 0.091 local terms energy: -74.716664 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.264 (S_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: 399 Temperature: 1.350000 Total energy: -131.864421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.864421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.864421 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.434 local terms energy: -54.824123 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: 0.500 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -336.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065025 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.749 local terms energy: -101.311455 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.021 (S_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: 400 Temperature: 0.950000 Total energy: -292.496019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.496019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.602255 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.285 local terms energy: -99.908663 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -285.633138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.635200 (E_RNA) where: Base-Base interactions energy: -202.983 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.759 local terms energy: -81.892702 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.002 (S_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: 400 Temperature: 1.050000 Total energy: -276.308159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.308159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336713 (E_RNA) where: Base-Base interactions energy: -180.694 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.494 local terms energy: -95.149210 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.029 (S_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: 400 Temperature: 1.100000 Total energy: -274.778742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.778742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.789459 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -69.358 Base-Backbone interact. energy: -1.155 local terms energy: -80.516307 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -213.790557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.790557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.790557 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.165 local terms energy: -83.345961 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -17.090 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: 400 Temperature: 1.200000 Total energy: -170.749558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.756086 (E_RNA) where: Base-Base interactions energy: -98.538 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.706 local terms energy: -71.512538 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -157.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.083679 (E_RNA) where: Base-Base interactions energy: -88.112 where: short stacking energy: -49.748 Base-Backbone interact. energy: -0.101 local terms energy: -69.870676 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.245 (S_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: 400 Temperature: 1.300000 Total energy: -165.528300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.528300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.030622 (E_RNA) where: Base-Base interactions energy: -95.238 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.186 local terms energy: -70.606799 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -147.448307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.448307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.575118 (E_RNA) where: Base-Base interactions energy: -72.851 where: short stacking energy: -40.356 Base-Backbone interact. energy: -0.068 local terms energy: -74.656125 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.127 (S_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: 401 Temperature: 0.900000 Total energy: -330.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.226472 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.440 local terms energy: -93.192936 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.011 (S_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: 401 Temperature: 0.950000 Total energy: -298.520379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.520379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.548358 (E_RNA) where: Base-Base interactions energy: -199.930 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.591 local terms energy: -98.027255 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -283.818593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.818593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.876914 (E_RNA) where: Base-Base interactions energy: -192.388 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.915 local terms energy: -90.573523 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.058 (S_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: 401 Temperature: 1.050000 Total energy: -283.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384031 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.127 local terms energy: -96.265019 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.100 (S_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: 401 Temperature: 1.100000 Total energy: -283.402413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.420500 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -84.267 Base-Backbone interact. energy: 0.613 local terms energy: -93.090497 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.018 (S_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: -224.979311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.979311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.979311 (E_RNA) where: Base-Base interactions energy: -141.189 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.349 local terms energy: -83.441149 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -185.841303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.841303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.870898 (E_RNA) where: Base-Base interactions energy: -98.355 where: short stacking energy: -58.702 Base-Backbone interact. energy: -0.012 local terms energy: -87.504327 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.030 (S_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: 401 Temperature: 1.250000 Total energy: -167.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.290479 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -37.674 Base-Backbone interact. energy: 0.500 local terms energy: -78.767670 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -154.378891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.378891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.662280 (E_RNA) where: Base-Base interactions energy: -81.530 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.380 local terms energy: -72.752511 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -155.158849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.158849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.611378 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -28.948 Base-Backbone interact. energy: -0.365 local terms energy: -82.226181 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.453 (S_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: 402 Temperature: 0.900000 Total energy: -329.898663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898663 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -68.044 Base-Backbone interact. energy: 0.545 local terms energy: -93.953992 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -16.694 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -314.452346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.452346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.473257 (E_RNA) where: Base-Base interactions energy: -219.735 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.958 local terms energy: -93.779873 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -301.776730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.776730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857054 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -78.931 Base-Backbone interact. energy: -1.819 local terms energy: -104.019071 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.080 (S_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: 402 Temperature: 1.050000 Total energy: -270.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317399 (E_RNA) where: Base-Base interactions energy: -184.912 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.876 local terms energy: -84.528846 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -274.705145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.705145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705145 (E_RNA) where: Base-Base interactions energy: -190.350 where: short stacking energy: -69.400 Base-Backbone interact. energy: -1.108 local terms energy: -83.247682 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -233.213603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.258816 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -62.388 Base-Backbone interact. energy: 1.020 local terms energy: -84.813469 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -183.122790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.122790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.222368 (E_RNA) where: Base-Base interactions energy: -108.391 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.067 local terms energy: -74.764801 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.100 (S_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: 402 Temperature: 1.250000 Total energy: -170.872349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.872349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.133055 (E_RNA) where: Base-Base interactions energy: -98.485 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.082 local terms energy: -72.566535 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.261 (S_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: 402 Temperature: 1.300000 Total energy: -161.955877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.955877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.955877 (E_RNA) where: Base-Base interactions energy: -104.398 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.013 local terms energy: -57.544209 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -5.771 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -11.352 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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -149.116091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.116091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.338415 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.263 local terms energy: -68.849049 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -1.121 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.222 (S_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: 403 Temperature: 0.900000 Total energy: -335.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016007 (E_RNA) where: Base-Base interactions energy: -234.400 where: short stacking energy: -79.205 Base-Backbone interact. energy: -0.126 local terms energy: -101.489940 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.169 (S_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: 403 Temperature: 0.950000 Total energy: -305.979448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.979448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.471532 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.693 local terms energy: -96.876859 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -293.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.031822 (E_RNA) where: Base-Base interactions energy: -200.135 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.688 local terms energy: -93.208734 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.077 (S_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: 403 Temperature: 1.050000 Total energy: -282.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110431 (E_RNA) where: Base-Base interactions energy: -190.797 where: short stacking energy: -70.428 Base-Backbone interact. energy: -2.094 local terms energy: -90.218968 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.139 (S_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: 403 Temperature: 1.100000 Total energy: -275.281365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.281365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.281760 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.683 local terms energy: -91.557490 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -241.674139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.674139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.709132 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -61.712 Base-Backbone interact. energy: 0.621 local terms energy: -76.312812 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -181.417385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.417385 (E_RNA) where: Base-Base interactions energy: -104.243 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.029 local terms energy: -77.144873 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -15.715 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -162.536494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.536494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.543165 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -46.306 Base-Backbone interact. energy: -1.281 local terms energy: -71.727559 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.007 (S_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: 403 Temperature: 1.300000 Total energy: -165.533022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.533022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576528 (E_RNA) where: Base-Base interactions energy: -89.678 where: short stacking energy: -54.266 Base-Backbone interact. energy: 0.272 local terms energy: -77.170405 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 1.044 (S_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: 403 Temperature: 1.350000 Total energy: -155.625353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.625353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.625353 (E_RNA) where: Base-Base interactions energy: -82.678 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.134 local terms energy: -72.813419 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -13.732 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: 404 Temperature: 0.900000 Total energy: -309.740685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.740685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756068 (E_RNA) where: Base-Base interactions energy: -210.568 where: short stacking energy: -78.395 Base-Backbone interact. energy: -0.775 local terms energy: -98.412773 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -321.172791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.172791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.182628 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -79.409 Base-Backbone interact. energy: 0.271 local terms energy: -90.038154 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -289.954488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.954488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264915 (E_RNA) where: Base-Base interactions energy: -195.638 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.291 local terms energy: -94.335765 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.310 (S_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: 404 Temperature: 1.050000 Total energy: -281.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.735095 (E_RNA) where: Base-Base interactions energy: -194.236 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.297 local terms energy: -87.201828 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. 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: -267.268790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.336657 (E_RNA) where: Base-Base interactions energy: -182.772 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.282 local terms energy: -84.282643 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.068 (S_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: 404 Temperature: 1.150000 Total energy: -271.052346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.052346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.144215 (E_RNA) where: Base-Base interactions energy: -178.299 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.230 local terms energy: -92.615446 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.092 (S_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: 404 Temperature: 1.200000 Total energy: -175.265728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.277920 (E_RNA) where: Base-Base interactions energy: -89.937 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.086 local terms energy: -85.254700 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.012 (S_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: 404 Temperature: 1.250000 Total energy: -166.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729583 (E_RNA) where: Base-Base interactions energy: -78.478 where: short stacking energy: -45.812 Base-Backbone interact. energy: -0.148 local terms energy: -88.103468 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.196 (S_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: 404 Temperature: 1.300000 Total energy: -151.582971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.582971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.907198 (E_RNA) where: Base-Base interactions energy: -89.797 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.147 local terms energy: -61.962774 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.324 (S_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: 404 Temperature: 1.350000 Total energy: -150.574370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.623467 (E_RNA) where: Base-Base interactions energy: -73.315 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.822 local terms energy: -76.487097 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -303.498733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.498733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.506853 (E_RNA) where: Base-Base interactions energy: -205.907 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.569 local terms energy: -97.031243 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -312.467129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.467129 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -79.153 Base-Backbone interact. energy: -1.011 local terms energy: -88.262665 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.662 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -285.829202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.829202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.875950 (E_RNA) where: Base-Base interactions energy: -186.083 where: short stacking energy: -81.674 Base-Backbone interact. energy: -2.059 local terms energy: -97.734019 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -274.932112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081140 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.472 local terms energy: -92.394465 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. 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: -264.150659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.150659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199196 (E_RNA) where: Base-Base interactions energy: -180.089 where: short stacking energy: -52.496 Base-Backbone interact. energy: -1.196 local terms energy: -82.913863 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.049 (S_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: 405 Temperature: 1.150000 Total energy: -274.270318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.270318 (E_RNA) where: Base-Base interactions energy: -185.908 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.926 local terms energy: -87.437193 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -23.196 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -190.295079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.295079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423498 (E_RNA) where: Base-Base interactions energy: -112.164 where: short stacking energy: -71.442 Base-Backbone interact. energy: 0.561 local terms energy: -78.820806 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.128 (S_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: 405 Temperature: 1.250000 Total energy: -164.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.381364 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -53.951 Base-Backbone interact. energy: -0.085 local terms energy: -73.570078 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.225 (S_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: 405 Temperature: 1.300000 Total energy: -162.624212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.624212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.745884 (E_RNA) where: Base-Base interactions energy: -97.368 where: short stacking energy: -38.500 Base-Backbone interact. energy: -1.491 local terms energy: -63.887703 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.122 (S_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: 405 Temperature: 1.350000 Total energy: -176.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.889017 (E_RNA) where: Base-Base interactions energy: -111.975 where: short stacking energy: -32.858 Base-Backbone interact. energy: 2.652 local terms energy: -67.566620 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.507 (S_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: 406 Temperature: 0.900000 Total energy: -325.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.671036 (E_RNA) where: Base-Base interactions energy: -225.699 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.333 local terms energy: -99.639224 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -23.389 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -306.335850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.335850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.341248 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -83.235 Base-Backbone interact. energy: -1.207 local terms energy: -94.490825 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -287.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.831857 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -76.610 Base-Backbone interact. energy: -2.068 local terms energy: -87.968439 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.082 (S_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: -283.910313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.910313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.091454 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -72.042 Base-Backbone interact. energy: -1.139 local terms energy: -96.655798 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.181 (S_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: 406 Temperature: 1.100000 Total energy: -280.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.407728 (E_RNA) where: Base-Base interactions energy: -193.814 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.316 local terms energy: -86.277648 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.332 (S_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: 406 Temperature: 1.150000 Total energy: -258.583333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.583333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729363 (E_RNA) where: Base-Base interactions energy: -171.045 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.200 local terms energy: -87.484843 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.146 (S_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: 406 Temperature: 1.200000 Total energy: -180.733577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.733577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.762976 (E_RNA) where: Base-Base interactions energy: -104.006 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.266 local terms energy: -76.490789 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -178.327356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.327356 (E_RNA) where: Base-Base interactions energy: -100.024 where: short stacking energy: -49.753 Base-Backbone interact. energy: 0.125 local terms energy: -78.427851 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -13.644 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -166.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751616 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -44.149 Base-Backbone interact. energy: -0.280 local terms energy: -69.597381 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -7.276 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -154.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.420411 (E_RNA) where: Base-Base interactions energy: -92.191 where: short stacking energy: -49.550 Base-Backbone interact. energy: 1.298 local terms energy: -63.527186 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.038 (S_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: 407 Temperature: 0.900000 Total energy: -325.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.339921 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -91.085 Base-Backbone interact. energy: 0.230 local terms energy: -95.105130 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -299.062850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.062850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.127924 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.852 local terms energy: -96.406238 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.065 (S_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: 407 Temperature: 1.000000 Total energy: -295.159222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.159222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180979 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.572 local terms energy: -89.404339 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.022 (S_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: 407 Temperature: 1.050000 Total energy: -282.320246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591476 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -76.433 Base-Backbone interact. energy: -1.231 local terms energy: -90.713973 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.271 (S_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: 407 Temperature: 1.100000 Total energy: -280.451845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.451845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503194 (E_RNA) where: Base-Base interactions energy: -183.576 where: short stacking energy: -67.966 Base-Backbone interact. energy: -0.271 local terms energy: -96.656764 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.051 (S_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: 407 Temperature: 1.150000 Total energy: -264.177428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.177428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.304804 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -61.062 Base-Backbone interact. energy: -1.461 local terms energy: -91.577024 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -175.516736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.516736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.597643 (E_RNA) where: Base-Base interactions energy: -93.060 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.126 local terms energy: -82.411880 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -171.020057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.020057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.053586 (E_RNA) where: Base-Base interactions energy: -93.575 where: short stacking energy: -46.462 Base-Backbone interact. energy: 0.166 local terms energy: -77.644483 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -166.146328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.146328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.506380 (E_RNA) where: Base-Base interactions energy: -97.339 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.118 local terms energy: -69.049227 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.360 (S_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: 407 Temperature: 1.350000 Total energy: -154.817723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.859971 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -41.236 Base-Backbone interact. energy: -0.147 local terms energy: -70.523848 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.042 (S_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: 408 Temperature: 0.900000 Total energy: -319.598058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598058 (E_RNA) where: Base-Base interactions energy: -222.296 where: short stacking energy: -85.905 Base-Backbone interact. energy: -1.303 local terms energy: -95.999358 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -22.978 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -321.702372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.702372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.713608 (E_RNA) where: Base-Base interactions energy: -220.682 where: short stacking energy: -93.618 Base-Backbone interact. energy: 2.060 local terms energy: -103.091366 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -291.264165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.264165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.357327 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -77.514 Base-Backbone interact. energy: 1.821 local terms energy: -99.010001 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.093 (S_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: 408 Temperature: 1.050000 Total energy: -271.425074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.425074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.425074 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -78.742 Base-Backbone interact. energy: 0.073 local terms energy: -92.411613 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -22.752 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: 408 Temperature: 1.100000 Total energy: -271.001001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.001001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001001 (E_RNA) where: Base-Base interactions energy: -185.490 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.867 local terms energy: -84.644009 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -261.317905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.317905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.382314 (E_RNA) where: Base-Base interactions energy: -183.517 where: short stacking energy: -73.474 Base-Backbone interact. energy: 0.317 local terms energy: -78.182673 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -172.059774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.059774 (E_RNA) where: Base-Base interactions energy: -98.712 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.116 local terms energy: -73.231606 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -172.103434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.103434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.251401 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -52.763 Base-Backbone interact. energy: 0.197 local terms energy: -70.827140 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.148 (S_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: 408 Temperature: 1.300000 Total energy: -147.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.064505 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -42.716 Base-Backbone interact. energy: 2.745 local terms energy: -70.599735 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -5.058 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -152.584043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.584043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.748587 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.214 local terms energy: -61.253937 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.165 (S_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: 409 Temperature: 0.900000 Total energy: -314.726466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.726466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.726466 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.617 local terms energy: -95.423125 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -22.195 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -315.444991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.444991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.456774 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -84.102 Base-Backbone interact. energy: 0.318 local terms energy: -97.054160 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -293.727832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.727832 (E_RNA) where: Base-Base interactions energy: -200.477 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.815 local terms energy: -92.435817 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -291.680911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680911 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.037 local terms energy: -98.151311 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -24.449 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -271.297247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.297247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297247 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -79.044 Base-Backbone interact. energy: 0.243 local terms energy: -92.027718 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -238.411984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.488609 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -62.555 Base-Backbone interact. energy: -0.827 local terms energy: -95.470182 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.077 (S_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: 409 Temperature: 1.200000 Total energy: -172.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.642603 (E_RNA) where: Base-Base interactions energy: -105.372 where: short stacking energy: -60.986 Base-Backbone interact. energy: -1.026 local terms energy: -66.244452 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.025 (S_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: 409 Temperature: 1.250000 Total energy: -148.216896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.216896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.216896 (E_RNA) where: Base-Base interactions energy: -78.230 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.756 local terms energy: -69.230935 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -0.476 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: 409 Temperature: 1.300000 Total energy: -155.703009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.703009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.743007 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.076 local terms energy: -66.916932 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.040 (S_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: 409 Temperature: 1.350000 Total energy: -164.085745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.085745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.120687 (E_RNA) where: Base-Base interactions energy: -90.531 where: short stacking energy: -45.314 Base-Backbone interact. energy: 1.732 local terms energy: -75.321701 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.035 (S_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: 410 Temperature: 0.900000 Total energy: -328.605477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.612912 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -91.743 Base-Backbone interact. energy: 0.184 local terms energy: -101.936088 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.007 (S_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: 410 Temperature: 0.950000 Total energy: -296.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.689585 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.408 local terms energy: -95.096625 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -315.130212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.130212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395288 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -86.847 Base-Backbone interact. energy: 6.483 local terms energy: -107.121512 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.265 (S_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: 410 Temperature: 1.050000 Total energy: -280.792575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.792575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813161 (E_RNA) where: Base-Base interactions energy: -184.231 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.101 local terms energy: -96.481696 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.021 (S_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: 410 Temperature: 1.100000 Total energy: -278.647163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.647163 (E_RNA) where: Base-Base interactions energy: -190.661 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.678 local terms energy: -87.307745 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -216.123838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.123838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264580 (E_RNA) where: Base-Base interactions energy: -151.427 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.567 local terms energy: -64.270694 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: 0.005 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.141 (S_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: 410 Temperature: 1.200000 Total energy: -174.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875984 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.321 local terms energy: -74.750262 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -11.672 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -163.864808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.108326 (E_RNA) where: Base-Base interactions energy: -85.057 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.251 local terms energy: -78.800467 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -161.249547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.459454 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -43.055 Base-Backbone interact. energy: 1.339 local terms energy: -71.420431 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.210 (S_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: 410 Temperature: 1.350000 Total energy: -149.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.687249 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -33.960 Base-Backbone interact. energy: 0.174 local terms energy: -76.801722 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.181 (S_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: 411 Temperature: 0.900000 Total energy: -328.972487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.972487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.972487 (E_RNA) where: Base-Base interactions energy: -226.038 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.367 local terms energy: -102.567187 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.570 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -297.289257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.307003 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.833 local terms energy: -99.350319 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -299.213526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.213526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.274847 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.364 local terms energy: -98.894967 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.061 (S_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: 411 Temperature: 1.050000 Total energy: -274.828109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.828109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852092 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.429 local terms energy: -89.299681 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.024 (S_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: 411 Temperature: 1.100000 Total energy: -266.873639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.873639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031495 (E_RNA) where: Base-Base interactions energy: -173.516 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.046 local terms energy: -93.470091 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.158 (S_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: 411 Temperature: 1.150000 Total energy: -229.906781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.924252 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -63.318 Base-Backbone interact. energy: 0.815 local terms energy: -79.841385 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.017 (S_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: 411 Temperature: 1.200000 Total energy: -178.313680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.313680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.485768 (E_RNA) where: Base-Base interactions energy: -101.878 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.169 local terms energy: -76.438890 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -176.457362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.457362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.136265 (E_RNA) where: Base-Base interactions energy: -98.313 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.408 local terms energy: -78.415337 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.679 (S_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: 411 Temperature: 1.300000 Total energy: -172.145976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.145976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.162704 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -49.318 Base-Backbone interact. energy: 0.076 local terms energy: -74.125015 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.017 (S_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: 411 Temperature: 1.350000 Total energy: -150.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327418 (E_RNA) where: Base-Base interactions energy: -84.601 where: short stacking energy: -40.821 Base-Backbone interact. energy: -0.432 local terms energy: -65.295062 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -6.017 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -322.472757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.580425 (E_RNA) where: Base-Base interactions energy: -216.532 where: short stacking energy: -89.638 Base-Backbone interact. energy: -1.062 local terms energy: -104.986442 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -299.962517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.962517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963827 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.699 local terms energy: -96.043843 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -284.810624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.837313 (E_RNA) where: Base-Base interactions energy: -184.083 where: short stacking energy: -84.221 Base-Backbone interact. energy: -2.254 local terms energy: -98.500406 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.027 (S_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: 412 Temperature: 1.050000 Total energy: -281.354553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.354553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.354553 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.626 local terms energy: -92.048596 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -19.367 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -256.899335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.899335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.969745 (E_RNA) where: Base-Base interactions energy: -172.094 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.186 local terms energy: -84.689356 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.070 (S_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: 412 Temperature: 1.150000 Total energy: -260.231112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.231112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307168 (E_RNA) where: Base-Base interactions energy: -174.091 where: short stacking energy: -81.388 Base-Backbone interact. energy: 1.321 local terms energy: -87.537238 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.076 (S_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: 412 Temperature: 1.200000 Total energy: -170.659643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.483813 (E_RNA) where: Base-Base interactions energy: -89.679 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.169 local terms energy: -81.636401 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -157.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.544320 (E_RNA) where: Base-Base interactions energy: -86.368 where: short stacking energy: -40.764 Base-Backbone interact. energy: -0.214 local terms energy: -70.962318 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.182 (S_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: 412 Temperature: 1.300000 Total energy: -167.545725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.545725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.569245 (E_RNA) where: Base-Base interactions energy: -93.203 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.353 local terms energy: -74.013232 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.024 (S_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: 412 Temperature: 1.350000 Total energy: -148.539734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.539734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.910983 (E_RNA) where: Base-Base interactions energy: -80.248 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.553 local terms energy: -68.110059 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.371 (S_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: 413 Temperature: 0.900000 Total energy: -326.455358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.455358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.497874 (E_RNA) where: Base-Base interactions energy: -221.998 where: short stacking energy: -83.348 Base-Backbone interact. energy: 0.856 local terms energy: -105.356577 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.043 (S_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: 413 Temperature: 0.950000 Total energy: -286.592466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.592466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.592466 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.162 local terms energy: -98.589386 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -21.886 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: 413 Temperature: 1.000000 Total energy: -290.827396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.827396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.851034 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.411 local terms energy: -94.804669 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.024 (S_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: 413 Temperature: 1.050000 Total energy: -285.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.923918 (E_RNA) where: Base-Base interactions energy: -196.461 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.464 local terms energy: -88.998532 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -259.158201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.158201 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -70.067 Base-Backbone interact. energy: 1.272 local terms energy: -90.569090 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -19.037 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: 413 Temperature: 1.150000 Total energy: -173.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.452897 (E_RNA) where: Base-Base interactions energy: -92.722 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.505 local terms energy: -80.226060 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.295 (S_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: 413 Temperature: 1.200000 Total energy: -255.954870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.954870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.954870 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.537 local terms energy: -90.336706 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -20.666 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -150.367648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.367648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582680 (E_RNA) where: Base-Base interactions energy: -78.771 where: short stacking energy: -33.265 Base-Backbone interact. energy: -1.084 local terms energy: -70.727930 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -196.869284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.993035 (E_RNA) where: Base-Base interactions energy: -128.026 where: short stacking energy: -56.325 Base-Backbone interact. energy: 2.189 local terms energy: -71.156411 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.124 (S_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: 413 Temperature: 1.350000 Total energy: -155.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.495113 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.793 local terms energy: -72.251925 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.071 (S_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: 414 Temperature: 0.900000 Total energy: -326.649271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.649271 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.763 local terms energy: -93.723964 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -290.973702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.973702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.997016 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -72.794 Base-Backbone interact. energy: 0.118 local terms energy: -91.928553 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.023 (S_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: 414 Temperature: 1.000000 Total energy: -292.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.824421 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -81.665 Base-Backbone interact. energy: -1.623 local terms energy: -84.361542 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.094 (S_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: 414 Temperature: 1.050000 Total energy: -282.852637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.852637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.994697 (E_RNA) where: Base-Base interactions energy: -185.194 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.571 local terms energy: -97.229926 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -260.844706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.844706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.979008 (E_RNA) where: Base-Base interactions energy: -170.614 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.052 local terms energy: -90.312832 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -183.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910160 (E_RNA) where: Base-Base interactions energy: -100.665 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.501 local terms energy: -82.743811 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.027 (S_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: 414 Temperature: 1.200000 Total energy: -256.170963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.170963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.203680 (E_RNA) where: Base-Base interactions energy: -170.882 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.864 local terms energy: -84.458267 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.033 (S_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: 414 Temperature: 1.250000 Total energy: -189.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.875437 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -47.460 Base-Backbone interact. energy: 1.777 local terms energy: -77.847484 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -159.331390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860509 (E_RNA) where: Base-Base interactions energy: -103.170 where: short stacking energy: -45.031 Base-Backbone interact. energy: 0.278 local terms energy: -58.968132 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 2.529 (S_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: 414 Temperature: 1.350000 Total energy: -153.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.443665 (E_RNA) where: Base-Base interactions energy: -86.889 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.760 local terms energy: -70.794609 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 4.516 (S_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: 415 Temperature: 0.900000 Total energy: -324.191430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191430 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -75.747 Base-Backbone interact. energy: -0.759 local terms energy: -92.978242 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -297.885337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.036675 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -78.577 Base-Backbone interact. energy: 0.138 local terms energy: -98.315007 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -297.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.241727 (E_RNA) where: Base-Base interactions energy: -210.817 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.419 local terms energy: -86.006110 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.010 (S_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: 415 Temperature: 1.050000 Total energy: -283.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.977618 (E_RNA) where: Base-Base interactions energy: -191.078 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.898 local terms energy: -92.001520 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -20.370 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -245.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822312 (E_RNA) where: Base-Base interactions energy: -159.405 where: short stacking energy: -65.768 Base-Backbone interact. energy: -0.259 local terms energy: -86.159079 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.375 (S_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: 415 Temperature: 1.150000 Total energy: -263.412432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.412432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.613532 (E_RNA) where: Base-Base interactions energy: -171.251 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.703 local terms energy: -91.659755 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -174.585056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.585056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.691796 (E_RNA) where: Base-Base interactions energy: -93.208 where: short stacking energy: -49.387 Base-Backbone interact. energy: -0.119 local terms energy: -81.364582 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -167.322896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.322896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.408355 (E_RNA) where: Base-Base interactions energy: -84.067 where: short stacking energy: -47.506 Base-Backbone interact. energy: -1.443 local terms energy: -81.897643 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.085 (S_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: 415 Temperature: 1.300000 Total energy: -163.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.232177 (E_RNA) where: Base-Base interactions energy: -92.741 where: short stacking energy: -49.364 Base-Backbone interact. energy: 0.335 local terms energy: -70.826962 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -10.632 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -157.927739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.927739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.927739 (E_RNA) where: Base-Base interactions energy: -90.431 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.338 local terms energy: -67.158730 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -5.013 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -290.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.810675 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.937 local terms energy: -91.937611 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -311.559712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.559712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725597 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -78.293 Base-Backbone interact. energy: -1.065 local terms energy: -95.522282 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.166 (S_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: 416 Temperature: 1.000000 Total energy: -294.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072376 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.166 local terms energy: -103.555593 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.071 (S_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: 416 Temperature: 1.050000 Total energy: -278.228296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.228296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.305770 (E_RNA) where: Base-Base interactions energy: -197.667 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.294 local terms energy: -80.345190 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -249.125517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.125517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.147523 (E_RNA) where: Base-Base interactions energy: -167.952 where: short stacking energy: -58.188 Base-Backbone interact. energy: 0.713 local terms energy: -81.907962 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.022 (S_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: 416 Temperature: 1.150000 Total energy: -257.802301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802301 (E_RNA) where: Base-Base interactions energy: -164.179 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.250 local terms energy: -93.372844 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -20.231 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -189.519894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.519894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319609 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.551 local terms energy: -79.719548 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -168.408614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.408614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.408614 (E_RNA) where: Base-Base interactions energy: -99.803 where: short stacking energy: -61.084 Base-Backbone interact. energy: -0.206 local terms energy: -68.399575 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -12.545 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: 416 Temperature: 1.300000 Total energy: -159.777829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.777829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.777829 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.139 local terms energy: -76.497005 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -5.983 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: 416 Temperature: 1.350000 Total energy: -135.228588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.228588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.551945 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -41.281 Base-Backbone interact. energy: -1.360 local terms energy: -61.277142 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.323 (S_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: 417 Temperature: 0.900000 Total energy: -297.661011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.661011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.664634 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.944 local terms energy: -94.926778 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -320.987781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.987781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.987781 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.673 local terms energy: -92.701048 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -23.447 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -295.637540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.637540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.637540 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -87.190 Base-Backbone interact. energy: -1.839 local terms energy: -95.942249 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -22.951 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: 417 Temperature: 1.050000 Total energy: -287.437956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.437956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708189 (E_RNA) where: Base-Base interactions energy: -193.021 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.557 local terms energy: -94.130083 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. 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: -246.363556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.363556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.414188 (E_RNA) where: Base-Base interactions energy: -159.513 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.203 local terms energy: -86.698114 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.051 (S_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: 417 Temperature: 1.150000 Total energy: -253.162771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.162771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.231633 (E_RNA) where: Base-Base interactions energy: -161.759 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.123 local terms energy: -91.349288 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.069 (S_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: 417 Temperature: 1.200000 Total energy: -192.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.793031 (E_RNA) where: Base-Base interactions energy: -112.781 where: short stacking energy: -43.822 Base-Backbone interact. energy: 0.139 local terms energy: -80.150861 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -171.493985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.493985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.593149 (E_RNA) where: Base-Base interactions energy: -88.152 where: short stacking energy: -47.178 Base-Backbone interact. energy: -0.341 local terms energy: -83.099851 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.099 (S_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: 417 Temperature: 1.300000 Total energy: -150.982841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.982841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.182578 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -38.383 Base-Backbone interact. energy: 1.409 local terms energy: -70.273778 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -142.374916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.374916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.433567 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -32.887 Base-Backbone interact. energy: -0.211 local terms energy: -56.951771 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.059 (S_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: 418 Temperature: 0.900000 Total energy: -313.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.242027 (E_RNA) where: Base-Base interactions energy: -213.984 where: short stacking energy: -84.119 Base-Backbone interact. energy: 0.012 local terms energy: -99.270255 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -301.676185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.754551 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -79.825 Base-Backbone interact. energy: 1.315 local terms energy: -90.305175 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.078 (S_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: 418 Temperature: 1.000000 Total energy: -289.465133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.465133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.489147 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.803 local terms energy: -96.551366 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -297.992161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.002050 (E_RNA) where: Base-Base interactions energy: -209.354 where: short stacking energy: -77.635 Base-Backbone interact. energy: -1.073 local terms energy: -87.575442 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -258.118637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.118637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.118637 (E_RNA) where: Base-Base interactions energy: -169.886 where: short stacking energy: -72.969 Base-Backbone interact. energy: 1.677 local terms energy: -89.909682 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -16.578 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -245.917383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.917383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.157329 (E_RNA) where: Base-Base interactions energy: -154.332 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.610 local terms energy: -91.215942 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.240 (S_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: 418 Temperature: 1.200000 Total energy: -196.357372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.357372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390103 (E_RNA) where: Base-Base interactions energy: -108.239 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.077 local terms energy: -88.074812 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -156.955534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.955534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.965755 (E_RNA) where: Base-Base interactions energy: -87.951 where: short stacking energy: -31.948 Base-Backbone interact. energy: 0.208 local terms energy: -69.223329 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.010 (S_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: 418 Temperature: 1.300000 Total energy: -158.206054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.206054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.586976 (E_RNA) where: Base-Base interactions energy: -85.352 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.170 local terms energy: -73.064679 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -153.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.319240 (E_RNA) where: Base-Base interactions energy: -83.656 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.435 local terms energy: -69.228189 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.021 (S_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: 419 Temperature: 0.900000 Total energy: -312.926552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.044941 (E_RNA) where: Base-Base interactions energy: -218.240 where: short stacking energy: -88.961 Base-Backbone interact. energy: -1.029 local terms energy: -93.775730 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.118 (S_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: 419 Temperature: 0.950000 Total energy: -302.424600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.424600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.427208 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.565 local terms energy: -97.258558 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -288.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.898683 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.335 local terms energy: -93.265563 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -292.340137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.340137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.369263 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.467 local terms energy: -93.144242 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. 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: -261.946651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.946651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.946651 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.256 local terms energy: -92.144864 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -20.390 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -253.713892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.713892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.897502 (E_RNA) where: Base-Base interactions energy: -172.092 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.533 local terms energy: -81.272776 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -207.817329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895142 (E_RNA) where: Base-Base interactions energy: -135.092 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.138 local terms energy: -72.665409 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -2.141 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.078 (S_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: 419 Temperature: 1.250000 Total energy: -162.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.276358 (E_RNA) where: Base-Base interactions energy: -88.388 where: short stacking energy: -46.067 Base-Backbone interact. energy: 0.268 local terms energy: -74.156362 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -8.118 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -168.280204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.280204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.432679 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.341 local terms energy: -69.338539 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -143.838076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.838076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.468942 (E_RNA) where: Base-Base interactions energy: -82.348 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.073 local terms energy: -62.048103 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.631 (S_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: 420 Temperature: 0.900000 Total energy: -312.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.093426 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.608 local terms energy: -100.026789 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.028 (S_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: 420 Temperature: 0.950000 Total energy: -320.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.229510 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.899 local terms energy: -103.930606 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.892 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: 420 Temperature: 1.000000 Total energy: -290.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.646212 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -85.414 Base-Backbone interact. energy: 1.677 local terms energy: -93.848080 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -294.834078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.834078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.834078 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.491 local terms energy: -103.754914 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -22.736 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -274.559389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.559389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.661397 (E_RNA) where: Base-Base interactions energy: -183.819 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.448 local terms energy: -90.394904 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.102 (S_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: 420 Temperature: 1.150000 Total energy: -238.343233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.343233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.403987 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.277 local terms energy: -83.788540 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.061 (S_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: 420 Temperature: 1.200000 Total energy: -222.526336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.526336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.527359 (E_RNA) where: Base-Base interactions energy: -136.960 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.120 local terms energy: -85.447759 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.001 (S_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: 420 Temperature: 1.250000 Total energy: -151.310083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.310083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.432087 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -37.903 Base-Backbone interact. energy: 0.330 local terms energy: -80.099103 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.122 (S_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: 420 Temperature: 1.300000 Total energy: -200.766452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.766452 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.913 local terms energy: -78.461833 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -10.030 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -168.366350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.366350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.431734 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.487 local terms energy: -71.505253 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.065 (S_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: 421 Temperature: 0.900000 Total energy: -302.705872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.705872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.705872 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.787 local terms energy: -88.454935 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -23.142 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -321.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.889476 (E_RNA) where: Base-Base interactions energy: -225.916 where: short stacking energy: -84.410 Base-Backbone interact. energy: -1.837 local terms energy: -94.136570 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -290.609500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.609500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.609500 (E_RNA) where: Base-Base interactions energy: -194.446 where: short stacking energy: -81.733 Base-Backbone interact. energy: 0.803 local terms energy: -96.966675 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -289.072100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.072100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.132193 (E_RNA) where: Base-Base interactions energy: -188.276 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.173 local terms energy: -100.682286 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.060 (S_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: 421 Temperature: 1.100000 Total energy: -260.367115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.367115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.367115 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.168 local terms energy: -85.225810 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -255.383892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.383892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.383892 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.912 local terms energy: -90.518908 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -212.522964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.522964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645644 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.028 local terms energy: -85.428374 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -195.047351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.047351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.100233 (E_RNA) where: Base-Base interactions energy: -131.778 where: short stacking energy: -48.337 Base-Backbone interact. energy: 0.919 local terms energy: -64.240829 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.053 (S_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: 421 Temperature: 1.300000 Total energy: -168.044206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.044206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.102316 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.114 local terms energy: -77.277596 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.058 (S_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: 421 Temperature: 1.350000 Total energy: -161.112056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.112056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.177381 (E_RNA) where: Base-Base interactions energy: -86.562 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.189 local terms energy: -74.426603 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -318.236143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.236143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.236143 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.029 local terms energy: -100.661495 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -22.977 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -327.849542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849542 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -94.513 Base-Backbone interact. energy: 0.429 local terms energy: -100.026519 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -26.871 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -293.765353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.828651 (E_RNA) where: Base-Base interactions energy: -203.601 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.219 local terms energy: -90.008614 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -281.455841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.455841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.456701 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.373 local terms energy: -93.170517 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: -269.298138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.298138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579010 (E_RNA) where: Base-Base interactions energy: -177.406 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.559 local terms energy: -91.614062 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.281 (S_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: 422 Temperature: 1.150000 Total energy: -261.957388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.957388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.959455 (E_RNA) where: Base-Base interactions energy: -173.018 where: short stacking energy: -81.042 Base-Backbone interact. energy: 0.427 local terms energy: -89.367902 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.002 (S_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: 422 Temperature: 1.200000 Total energy: -185.579705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.579705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.627992 (E_RNA) where: Base-Base interactions energy: -113.196 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.206 local terms energy: -72.225919 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.048 (S_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: 422 Temperature: 1.250000 Total energy: -190.848168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.962992 (E_RNA) where: Base-Base interactions energy: -117.893 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.318 local terms energy: -72.752179 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -159.157959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.157959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.341110 (E_RNA) where: Base-Base interactions energy: -87.103 where: short stacking energy: -49.050 Base-Backbone interact. energy: -0.318 local terms energy: -71.919781 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.183 (S_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: 422 Temperature: 1.350000 Total energy: -147.804890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.807232 (E_RNA) where: Base-Base interactions energy: -76.590 where: short stacking energy: -42.979 Base-Backbone interact. energy: -1.071 local terms energy: -70.146902 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -313.042943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090282 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.720 local terms energy: -103.785709 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.047 (S_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: 423 Temperature: 0.950000 Total energy: -284.017475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.017475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038799 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.157 local terms energy: -101.512299 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -324.434865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434865 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -90.571 Base-Backbone interact. energy: 0.090 local terms energy: -97.382645 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -26.376 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: 423 Temperature: 1.050000 Total energy: -283.043000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.043000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.075476 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -74.127 Base-Backbone interact. energy: 0.850 local terms energy: -86.865035 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -275.200939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.200939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.266300 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.448 local terms energy: -91.539282 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.065 (S_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: 423 Temperature: 1.150000 Total energy: -255.931874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.931874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.931874 (E_RNA) where: Base-Base interactions energy: -170.977 where: short stacking energy: -75.676 Base-Backbone interact. energy: 1.052 local terms energy: -86.006589 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -220.423641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.423641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.949100 (E_RNA) where: Base-Base interactions energy: -147.134 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.951 local terms energy: -72.863445 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.525 (S_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: 423 Temperature: 1.250000 Total energy: -204.362089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.362089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.362089 (E_RNA) where: Base-Base interactions energy: -124.216 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.210 local terms energy: -79.936451 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -11.948 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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -163.590256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.590256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.733484 (E_RNA) where: Base-Base interactions energy: -92.017 where: short stacking energy: -52.590 Base-Backbone interact. energy: -0.167 local terms energy: -71.549466 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.143 (S_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: 423 Temperature: 1.350000 Total energy: -146.189082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.189082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224018 (E_RNA) where: Base-Base interactions energy: -81.052 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.361 local terms energy: -64.810191 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.035 (S_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: 424 Temperature: 0.900000 Total energy: -302.027702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.027702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.044487 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.249 local terms energy: -98.332532 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -291.517322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.517322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.667418 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.384 local terms energy: -93.104965 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -314.762096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.762096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.771440 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.228 local terms energy: -94.846152 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -286.667587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.667587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.667587 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -77.102 Base-Backbone interact. energy: 0.062 local terms energy: -90.549326 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -20.809 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -245.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.885098 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.209 local terms energy: -83.806479 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -277.586014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.586014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.586014 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -75.564 Base-Backbone interact. energy: 0.898 local terms energy: -91.105399 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -217.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.305016 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -55.945 Base-Backbone interact. energy: 0.496 local terms energy: -88.246284 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.062 (S_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: 424 Temperature: 1.250000 Total energy: -177.577743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.577743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.577743 (E_RNA) where: Base-Base interactions energy: -104.919 where: short stacking energy: -53.635 Base-Backbone interact. energy: -0.483 local terms energy: -72.175419 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -10.805 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -163.398855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.398855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.440383 (E_RNA) where: Base-Base interactions energy: -83.569 where: short stacking energy: -46.562 Base-Backbone interact. energy: -0.005 local terms energy: -79.866745 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.042 (S_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: 424 Temperature: 1.350000 Total energy: -157.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.423572 (E_RNA) where: Base-Base interactions energy: -90.180 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.849 local terms energy: -66.394542 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.007 (S_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: 425 Temperature: 0.900000 Total energy: -294.941515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.941515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.941515 (E_RNA) where: Base-Base interactions energy: -195.310 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.310 local terms energy: -99.321285 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -24.178 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -326.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.203469 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.309 local terms energy: -101.844422 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -23.126 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -285.156561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156561 (E_RNA) where: Base-Base interactions energy: -188.794 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.992 local terms energy: -95.370387 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -17.933 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -263.300713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.319271 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -81.183 Base-Backbone interact. energy: 1.424 local terms energy: -95.338814 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.019 (S_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: 425 Temperature: 1.100000 Total energy: -277.633120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.633120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773053 (E_RNA) where: Base-Base interactions energy: -181.327 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.674 local terms energy: -95.771921 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.140 (S_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: 425 Temperature: 1.150000 Total energy: -268.415097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.415097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.415097 (E_RNA) where: Base-Base interactions energy: -188.208 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.318 local terms energy: -79.889022 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -182.885587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.885587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.006838 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.247 local terms energy: -73.683719 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -159.667489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.667489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.123858 (E_RNA) where: Base-Base interactions energy: -90.220 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.082 local terms energy: -69.822429 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.456 (S_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: 425 Temperature: 1.300000 Total energy: -154.297642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.297642 (E_RNA) where: Base-Base interactions energy: -87.820 where: short stacking energy: -40.433 Base-Backbone interact. energy: -0.482 local terms energy: -65.996345 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -3.318 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -152.906505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.906505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972861 (E_RNA) where: Base-Base interactions energy: -81.100 where: short stacking energy: -43.889 Base-Backbone interact. energy: 0.100 local terms energy: -71.972315 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.066 (S_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: 426 Temperature: 0.900000 Total energy: -327.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732829 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -80.250 Base-Backbone interact. energy: -0.541 local terms energy: -100.356735 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.081 (S_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: 426 Temperature: 0.950000 Total energy: -297.961683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.961683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.961683 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -79.335 Base-Backbone interact. energy: 1.145 local terms energy: -93.113409 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -18.832 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -294.649920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649920 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.438 local terms energy: -98.563126 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.371 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -274.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.993957 (E_RNA) where: Base-Base interactions energy: -181.344 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.172 local terms energy: -93.477445 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. 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: -272.877906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928877 (E_RNA) where: Base-Base interactions energy: -179.536 where: short stacking energy: -72.526 Base-Backbone interact. energy: 0.648 local terms energy: -94.041519 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -265.500774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.500774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.515433 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -61.854 Base-Backbone interact. energy: 0.575 local terms energy: -92.974088 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.015 (S_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: 426 Temperature: 1.200000 Total energy: -183.034952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.034952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.078444 (E_RNA) where: Base-Base interactions energy: -100.973 where: short stacking energy: -55.682 Base-Backbone interact. energy: 1.547 local terms energy: -83.652828 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.043 (S_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: 426 Temperature: 1.250000 Total energy: -165.315457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.315457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.424717 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -48.849 Base-Backbone interact. energy: 0.120 local terms energy: -74.590550 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.109 (S_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: 426 Temperature: 1.300000 Total energy: -152.726172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.726172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.882789 (E_RNA) where: Base-Base interactions energy: -84.662 where: short stacking energy: -53.497 Base-Backbone interact. energy: 1.391 local terms energy: -69.611221 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -167.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.300814 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.368 local terms energy: -76.160813 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.062 (S_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: 427 Temperature: 0.900000 Total energy: -327.727137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.775235 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -80.621 Base-Backbone interact. energy: 0.488 local terms energy: -93.811252 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.048 (S_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: 427 Temperature: 0.950000 Total energy: -301.456762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.456762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.456762 (E_RNA) where: Base-Base interactions energy: -200.805 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.262 local terms energy: -100.390334 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -24.116 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: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -298.613459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.613459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.613459 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.679 local terms energy: -92.956055 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -22.365 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -281.812822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.812822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.860670 (E_RNA) where: Base-Base interactions energy: -193.754 where: short stacking energy: -86.229 Base-Backbone interact. energy: -0.462 local terms energy: -87.645401 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.048 (S_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: 427 Temperature: 1.100000 Total energy: -264.061358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.061358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125126 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.617 local terms energy: -92.071703 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -269.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181934 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -65.396 Base-Backbone interact. energy: 0.155 local terms energy: -95.074829 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.512 (S_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: 427 Temperature: 1.200000 Total energy: -179.284236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.519636 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.201 local terms energy: -73.210163 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -155.736378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.751188 (E_RNA) where: Base-Base interactions energy: -90.363 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.186 local terms energy: -65.201862 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -153.721738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.721738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.818475 (E_RNA) where: Base-Base interactions energy: -79.516 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.332 local terms energy: -73.970760 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -162.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.203159 (E_RNA) where: Base-Base interactions energy: -93.410 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.113 local terms energy: -68.680127 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.115 (S_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: 428 Temperature: 0.900000 Total energy: -308.607330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.607330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620261 (E_RNA) where: Base-Base interactions energy: -208.353 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.334 local terms energy: -99.933916 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -325.583099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585332 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -78.155 Base-Backbone interact. energy: -1.180 local terms energy: -99.112031 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -302.133634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133634 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.667 local terms energy: -98.914113 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -18.381 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -286.235887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.235887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.274063 (E_RNA) where: Base-Base interactions energy: -195.257 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.800 local terms energy: -90.217856 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.038 (S_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: 428 Temperature: 1.100000 Total energy: -271.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237136 (E_RNA) where: Base-Base interactions energy: -178.052 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.768 local terms energy: -93.417222 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.369 (S_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: 428 Temperature: 1.150000 Total energy: -251.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.008373 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -68.769 Base-Backbone interact. energy: -2.171 local terms energy: -94.119473 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.050 (S_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: 428 Temperature: 1.200000 Total energy: -152.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.382116 (E_RNA) where: Base-Base interactions energy: -77.562 where: short stacking energy: -42.789 Base-Backbone interact. energy: -0.869 local terms energy: -73.950621 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -172.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.219200 (E_RNA) where: Base-Base interactions energy: -95.412 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.174 local terms energy: -76.633727 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.182 (S_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: 428 Temperature: 1.300000 Total energy: -151.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.968884 (E_RNA) where: Base-Base interactions energy: -86.260 where: short stacking energy: -41.926 Base-Backbone interact. energy: -0.339 local terms energy: -65.368946 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.020 (S_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: 428 Temperature: 1.350000 Total energy: -142.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.840543 (E_RNA) where: Base-Base interactions energy: -72.885 where: short stacking energy: -38.323 Base-Backbone interact. energy: -0.340 local terms energy: -69.615245 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.615 (S_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: 429 Temperature: 0.900000 Total energy: -307.005905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145290 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -91.307 Base-Backbone interact. energy: 0.375 local terms energy: -106.482593 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.139 (S_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: 429 Temperature: 0.950000 Total energy: -302.315490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.339848 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.772 local terms energy: -95.566499 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -322.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.144231 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.652 local terms energy: -96.606247 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -282.475504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.543306 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.155 local terms energy: -91.844072 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.068 (S_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: 429 Temperature: 1.100000 Total energy: -262.565657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.625485 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.479 local terms energy: -75.749764 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.060 (S_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: 429 Temperature: 1.150000 Total energy: -254.340874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.340874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.369016 (E_RNA) where: Base-Base interactions energy: -170.583 where: short stacking energy: -77.821 Base-Backbone interact. energy: 1.079 local terms energy: -84.865122 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.028 (S_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: 429 Temperature: 1.200000 Total energy: -166.693436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.693436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.804309 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -53.244 Base-Backbone interact. energy: 0.888 local terms energy: -80.024777 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.111 (S_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: 429 Temperature: 1.250000 Total energy: -165.415826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.415826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.808924 (E_RNA) where: Base-Base interactions energy: -78.788 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.203 local terms energy: -86.817814 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -154.315029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.315029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.392981 (E_RNA) where: Base-Base interactions energy: -85.932 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.487 local terms energy: -67.973137 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.078 (S_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: 429 Temperature: 1.350000 Total energy: -155.076625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.076625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.251648 (E_RNA) where: Base-Base interactions energy: -89.337 where: short stacking energy: -45.465 Base-Backbone interact. energy: 0.724 local terms energy: -66.638718 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -314.577072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577072 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -77.813 Base-Backbone interact. energy: -1.183 local terms energy: -85.463080 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -299.686272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.686272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.686272 (E_RNA) where: Base-Base interactions energy: -204.884 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.412 local terms energy: -94.390364 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -23.351 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -323.634377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.634377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.694086 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -85.950 Base-Backbone interact. energy: 3.158 local terms energy: -103.695530 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -286.707183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.707183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.772463 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -72.319 Base-Backbone interact. energy: -0.923 local terms energy: -95.653053 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.065 (S_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: 430 Temperature: 1.100000 Total energy: -263.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.127684 (E_RNA) where: Base-Base interactions energy: -168.073 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.218 local terms energy: -94.836514 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -248.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.619409 (E_RNA) where: Base-Base interactions energy: -164.310 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.235 local terms energy: -84.074377 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -178.320075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.320075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.365763 (E_RNA) where: Base-Base interactions energy: -91.037 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.138 local terms energy: -87.191271 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -174.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.251019 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.111 local terms energy: -73.811876 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -164.511412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.511412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.582792 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.421 local terms energy: -70.489654 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.071 (S_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: 430 Temperature: 1.350000 Total energy: -145.918592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.918592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.046137 (E_RNA) where: Base-Base interactions energy: -85.017 where: short stacking energy: -41.688 Base-Backbone interact. energy: 1.273 local terms energy: -62.302227 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -309.108633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108633 (E_RNA) where: Base-Base interactions energy: -208.683 where: short stacking energy: -71.883 Base-Backbone interact. energy: -0.183 local terms energy: -100.242501 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -18.991 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -312.292730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.292730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.292730 (E_RNA) where: Base-Base interactions energy: -224.282 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.582 local terms energy: -87.428070 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -21.993 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -291.823933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.823933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.847717 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.161 local terms energy: -88.132013 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -288.226245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.226245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.226245 (E_RNA) where: Base-Base interactions energy: -208.003 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.506 local terms energy: -79.716838 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -23.038 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -258.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.976368 (E_RNA) where: Base-Base interactions energy: -165.564 where: short stacking energy: -72.544 Base-Backbone interact. energy: 0.133 local terms energy: -93.545997 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.127 (S_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: 431 Temperature: 1.150000 Total energy: -169.562913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.562913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.711018 (E_RNA) where: Base-Base interactions energy: -100.117 where: short stacking energy: -59.750 Base-Backbone interact. energy: -0.251 local terms energy: -69.342289 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. 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: -226.291290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.291290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.511644 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.616 local terms energy: -81.360149 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -163.246368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.246368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.246368 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -50.905 Base-Backbone interact. energy: -0.572 local terms energy: -60.899338 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -6.430 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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -152.797416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.797416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.821958 (E_RNA) where: Base-Base interactions energy: -86.197 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.097 local terms energy: -66.527750 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.025 (S_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: 431 Temperature: 1.350000 Total energy: -164.984816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.032117 (E_RNA) where: Base-Base interactions energy: -101.060 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.671 local terms energy: -63.300756 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.047 (S_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: 432 Temperature: 0.900000 Total energy: -334.113296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.113296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.142419 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.101 local terms energy: -95.713662 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -318.297981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.297981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393364 (E_RNA) where: Base-Base interactions energy: -220.083 where: short stacking energy: -78.061 Base-Backbone interact. energy: -0.727 local terms energy: -97.583079 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -301.719853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727160 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.212 local terms energy: -95.251289 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.007 (S_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: -281.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.377476 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -74.501 Base-Backbone interact. energy: -1.976 local terms energy: -92.280460 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.140 (S_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: 432 Temperature: 1.100000 Total energy: -262.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.131991 (E_RNA) where: Base-Base interactions energy: -165.797 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.589 local terms energy: -95.746542 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.009 (S_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: 432 Temperature: 1.150000 Total energy: -187.730711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.730711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.742670 (E_RNA) where: Base-Base interactions energy: -102.702 where: short stacking energy: -56.331 Base-Backbone interact. energy: -0.203 local terms energy: -84.837574 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -179.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.880633 (E_RNA) where: Base-Base interactions energy: -100.833 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.318 local terms energy: -78.730154 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.178 (S_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: 432 Temperature: 1.250000 Total energy: -182.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.296847 (E_RNA) where: Base-Base interactions energy: -102.923 where: short stacking energy: -44.514 Base-Backbone interact. energy: -0.151 local terms energy: -79.222775 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -178.204096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.204096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.204096 (E_RNA) where: Base-Base interactions energy: -106.176 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.967 local terms energy: -71.061404 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -11.415 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: 432 Temperature: 1.350000 Total energy: -152.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.161180 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.115 local terms energy: -66.174923 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -10.757 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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -319.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631841 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.753 local terms energy: -99.194213 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -22.037 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -307.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.880768 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.356 local terms energy: -91.083492 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.005 (S_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: 433 Temperature: 1.000000 Total energy: -293.435953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.435953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.506676 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.075 local terms energy: -92.522970 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -264.529511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.595791 (E_RNA) where: Base-Base interactions energy: -175.762 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.210 local terms energy: -88.623940 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -281.288622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.288622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.288622 (E_RNA) where: Base-Base interactions energy: -182.663 where: short stacking energy: -80.444 Base-Backbone interact. energy: 0.429 local terms energy: -99.054160 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -25.288 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -185.454656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.454656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.676769 (E_RNA) where: Base-Base interactions energy: -109.038 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.377 local terms energy: -76.261735 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.222 (S_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: 433 Temperature: 1.200000 Total energy: -171.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.340617 (E_RNA) where: Base-Base interactions energy: -103.579 where: short stacking energy: -51.113 Base-Backbone interact. energy: 0.692 local terms energy: -68.453586 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -176.032968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.032968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.361370 (E_RNA) where: Base-Base interactions energy: -96.564 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.440 local terms energy: -79.357613 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -173.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.059117 (E_RNA) where: Base-Base interactions energy: -97.879 where: short stacking energy: -51.658 Base-Backbone interact. energy: 1.423 local terms energy: -76.603050 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -155.953082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.953082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.035770 (E_RNA) where: Base-Base interactions energy: -82.439 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.327 local terms energy: -73.269739 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.083 (S_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: 434 Temperature: 0.900000 Total energy: -327.942361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.062268 (E_RNA) where: Base-Base interactions energy: -226.582 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.735 local terms energy: -100.744622 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -306.385414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.385414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.398914 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.738 local terms energy: -99.844672 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -265.979813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.979813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983876 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.129 local terms energy: -87.824907 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.004 (S_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: 434 Temperature: 1.050000 Total energy: -293.677926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.677926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.677926 (E_RNA) where: Base-Base interactions energy: -199.756 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.940 local terms energy: -92.981241 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.288 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: 434 Temperature: 1.100000 Total energy: -282.729418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.729418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.761591 (E_RNA) where: Base-Base interactions energy: -186.116 where: short stacking energy: -73.742 Base-Backbone interact. energy: -1.470 local terms energy: -95.175594 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.032 (S_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: 434 Temperature: 1.150000 Total energy: -183.789953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.789953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.789953 (E_RNA) where: Base-Base interactions energy: -100.179 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.138 local terms energy: -83.472704 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -9.138 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -173.174745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.174745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.426120 (E_RNA) where: Base-Base interactions energy: -91.071 where: short stacking energy: -59.501 Base-Backbone interact. energy: 0.613 local terms energy: -82.968297 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.251 (S_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: 434 Temperature: 1.250000 Total energy: -162.691763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.691763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.874525 (E_RNA) where: Base-Base interactions energy: -94.468 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.083 local terms energy: -68.323522 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -173.010430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.010430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.037928 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -49.934 Base-Backbone interact. energy: 1.078 local terms energy: -79.486911 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -161.927718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.927718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.972266 (E_RNA) where: Base-Base interactions energy: -94.170 where: short stacking energy: -47.110 Base-Backbone interact. energy: -0.055 local terms energy: -67.747806 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.045 (S_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: 435 Temperature: 0.900000 Total energy: -333.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.627991 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.408 local terms energy: -101.265540 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -303.833099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.833099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.833099 (E_RNA) where: Base-Base interactions energy: -202.045 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.878 local terms energy: -100.910120 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -25.501 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: 435 Temperature: 1.000000 Total energy: -282.596132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.596132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.676869 (E_RNA) where: Base-Base interactions energy: -183.743 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.381 local terms energy: -98.553097 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -307.604061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.604061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.604061 (E_RNA) where: Base-Base interactions energy: -214.589 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.361 local terms energy: -92.653804 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -24.851 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -288.768091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.768091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.799353 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.370 local terms energy: -92.135007 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.031 (S_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: 435 Temperature: 1.150000 Total energy: -182.358265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.358265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.489277 (E_RNA) where: Base-Base interactions energy: -101.181 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.065 local terms energy: -81.243158 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.131 (S_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: 435 Temperature: 1.200000 Total energy: -190.629724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.629724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.679376 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.095 local terms energy: -86.599099 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.050 (S_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: 435 Temperature: 1.250000 Total energy: -165.266083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440725 (E_RNA) where: Base-Base interactions energy: -91.610 where: short stacking energy: -52.352 Base-Backbone interact. energy: -0.660 local terms energy: -73.171390 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.175 (S_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: 435 Temperature: 1.300000 Total energy: -145.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.856766 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.448 local terms energy: -60.551263 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -163.090288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.090288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.110393 (E_RNA) where: Base-Base interactions energy: -82.590 where: short stacking energy: -44.566 Base-Backbone interact. energy: -1.046 local terms energy: -79.474713 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -309.249776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249776 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -84.487 Base-Backbone interact. energy: -1.845 local terms energy: -92.112629 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -24.012 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -299.017510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017510 (E_RNA) where: Base-Base interactions energy: -201.306 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.345 local terms energy: -97.366674 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -25.663 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -296.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.856310 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -84.616 Base-Backbone interact. energy: 2.982 local terms energy: -90.937607 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.074 (S_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: 436 Temperature: 1.050000 Total energy: -265.699935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.699935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.715490 (E_RNA) where: Base-Base interactions energy: -178.956 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.939 local terms energy: -85.820105 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -293.629264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.684147 (E_RNA) where: Base-Base interactions energy: -203.368 where: short stacking energy: -77.798 Base-Backbone interact. energy: 0.216 local terms energy: -90.531890 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.055 (S_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: 436 Temperature: 1.150000 Total energy: -177.339126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.339126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.339126 (E_RNA) where: Base-Base interactions energy: -103.749 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.333 local terms energy: -73.256931 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -169.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.997313 (E_RNA) where: Base-Base interactions energy: -84.519 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.046 local terms energy: -85.432401 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.324 (S_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: 436 Temperature: 1.250000 Total energy: -174.412088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.412088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.412088 (E_RNA) where: Base-Base interactions energy: -91.911 where: short stacking energy: -45.206 Base-Backbone interact. energy: -0.011 local terms energy: -82.489727 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -13.296 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -154.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.102060 (E_RNA) where: Base-Base interactions energy: -74.902 where: short stacking energy: -46.165 Base-Backbone interact. energy: -0.791 local terms energy: -79.408219 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -138.518250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.518250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.596673 (E_RNA) where: Base-Base interactions energy: -75.703 where: short stacking energy: -40.601 Base-Backbone interact. energy: -0.788 local terms energy: -62.105995 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -311.173111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194911 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.368 local terms energy: -95.320107 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.022 (S_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: 437 Temperature: 0.950000 Total energy: -300.246795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.246795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.386032 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.612 local terms energy: -98.899128 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -299.558285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.558285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576478 (E_RNA) where: Base-Base interactions energy: -200.355 where: short stacking energy: -77.449 Base-Backbone interact. energy: -1.659 local terms energy: -97.563066 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.018 (S_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: 437 Temperature: 1.050000 Total energy: -295.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403653 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -77.019 Base-Backbone interact. energy: -1.138 local terms energy: -99.198888 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.059 (S_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: 437 Temperature: 1.100000 Total energy: -255.162619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.444781 (E_RNA) where: Base-Base interactions energy: -157.290 where: short stacking energy: -74.795 Base-Backbone interact. energy: -1.367 local terms energy: -96.787529 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.282 (S_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: 437 Temperature: 1.150000 Total energy: -193.830889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.830889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886519 (E_RNA) where: Base-Base interactions energy: -123.550 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.347 local terms energy: -69.989600 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -159.692406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.692406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119383 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -51.400 Base-Backbone interact. energy: -0.280 local terms energy: -76.408360 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.427 (S_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: -168.216332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.452747 (E_RNA) where: Base-Base interactions energy: -83.519 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.318 local terms energy: -84.616119 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -164.703742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.790358 (E_RNA) where: Base-Base interactions energy: -102.993 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.432 local terms energy: -61.365409 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: 0.145 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -149.711072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.711072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.946821 (E_RNA) where: Base-Base interactions energy: -87.713 where: short stacking energy: -49.560 Base-Backbone interact. energy: 0.877 local terms energy: -63.110894 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -303.314324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.390857 (E_RNA) where: Base-Base interactions energy: -203.447 where: short stacking energy: -76.721 Base-Backbone interact. energy: 0.472 local terms energy: -100.415629 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.077 (S_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: 438 Temperature: 0.950000 Total energy: -306.130230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.137490 (E_RNA) where: Base-Base interactions energy: -209.008 where: short stacking energy: -92.958 Base-Backbone interact. energy: -1.011 local terms energy: -96.118178 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.007 (S_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: 438 Temperature: 1.000000 Total energy: -308.585214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.876845 (E_RNA) where: Base-Base interactions energy: -213.061 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.844 local terms energy: -94.971568 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -293.806259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.876719 (E_RNA) where: Base-Base interactions energy: -201.640 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.257 local terms energy: -91.980117 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.070 (S_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: 438 Temperature: 1.100000 Total energy: -260.180610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.180610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.191791 (E_RNA) where: Base-Base interactions energy: -170.834 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.309 local terms energy: -89.049263 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.011 (S_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: 438 Temperature: 1.150000 Total energy: -192.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.258781 (E_RNA) where: Base-Base interactions energy: -120.387 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.084 local terms energy: -71.787628 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -13.224 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -158.072256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.072256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.154881 (E_RNA) where: Base-Base interactions energy: -81.180 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.247 local terms energy: -76.727910 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.083 (S_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: 438 Temperature: 1.250000 Total energy: -161.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.523188 (E_RNA) where: Base-Base interactions energy: -95.439 where: short stacking energy: -51.573 Base-Backbone interact. energy: -0.005 local terms energy: -66.079301 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -148.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.003383 (E_RNA) where: Base-Base interactions energy: -79.518 where: short stacking energy: -32.033 Base-Backbone interact. energy: -0.163 local terms energy: -69.322398 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -144.014585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.014585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.056312 (E_RNA) where: Base-Base interactions energy: -78.233 where: short stacking energy: -40.114 Base-Backbone interact. energy: -0.381 local terms energy: -65.442572 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -306.638132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.638132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.638319 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.359 local terms energy: -102.146722 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -27.206 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: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -303.550885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550885 (E_RNA) where: Base-Base interactions energy: -205.413 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.437 local terms energy: -97.701226 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -22.283 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -295.804901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.804901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.804901 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.366 local terms energy: -95.720041 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -20.085 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -301.631136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.631136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709387 (E_RNA) where: Base-Base interactions energy: -205.223 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.743 local terms energy: -95.742809 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.078 (S_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: 439 Temperature: 1.100000 Total energy: -281.514996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.514996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.564174 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -83.663 Base-Backbone interact. energy: 2.944 local terms energy: -90.546865 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -176.360154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.360154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.467935 (E_RNA) where: Base-Base interactions energy: -103.622 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.279 local terms energy: -72.566776 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -182.972144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.972144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.975212 (E_RNA) where: Base-Base interactions energy: -101.631 where: short stacking energy: -57.491 Base-Backbone interact. energy: 0.104 local terms energy: -81.447735 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.003 (S_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: 439 Temperature: 1.250000 Total energy: -167.085541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.085541 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.048 local terms energy: -74.922185 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -4.263 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: 439 Temperature: 1.300000 Total energy: -151.712235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.712235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.935734 (E_RNA) where: Base-Base interactions energy: -90.692 where: short stacking energy: -42.500 Base-Backbone interact. energy: -3.267 local terms energy: -57.977112 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -156.786330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.786330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.813241 (E_RNA) where: Base-Base interactions energy: -94.554 where: short stacking energy: -44.202 Base-Backbone interact. energy: 0.055 local terms energy: -62.314266 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -309.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886270 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.926 local terms energy: -93.248150 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -21.017 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -303.364360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.364360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.432684 (E_RNA) where: Base-Base interactions energy: -206.199 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.324 local terms energy: -96.910409 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -297.711588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.711588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719254 (E_RNA) where: Base-Base interactions energy: -204.200 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.376 local terms energy: -93.143488 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.008 (S_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: -290.230887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263265 (E_RNA) where: Base-Base interactions energy: -185.808 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.575 local terms energy: -103.879954 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.032 (S_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: 440 Temperature: 1.100000 Total energy: -277.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564107 (E_RNA) where: Base-Base interactions energy: -182.148 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.163 local terms energy: -95.253428 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.839 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -216.199709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.199709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656242 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.139 local terms energy: -76.752675 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.457 (S_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: 440 Temperature: 1.200000 Total energy: -174.274975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.274975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329232 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -54.444 Base-Backbone interact. energy: -0.069 local terms energy: -75.305504 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -151.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.394816 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -40.480 Base-Backbone interact. energy: -1.143 local terms energy: -63.071970 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.302 (S_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: 440 Temperature: 1.300000 Total energy: -148.806781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.806781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.861292 (E_RNA) where: Base-Base interactions energy: -77.601 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.217 local terms energy: -71.042927 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.055 (S_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: 440 Temperature: 1.350000 Total energy: -146.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.081972 (E_RNA) where: Base-Base interactions energy: -84.192 where: short stacking energy: -45.206 Base-Backbone interact. energy: 0.614 local terms energy: -62.503565 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -298.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.561727 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.699 local terms energy: -97.948191 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -298.680164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792936 (E_RNA) where: Base-Base interactions energy: -197.314 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.362 local terms energy: -101.116446 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -301.910419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.910419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910419 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.315 local terms energy: -92.630087 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -285.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199531 (E_RNA) where: Base-Base interactions energy: -194.279 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.336 local terms energy: -90.584452 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.021 (S_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: 441 Temperature: 1.100000 Total energy: -277.244843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.244843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353978 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -76.566 Base-Backbone interact. energy: 0.008 local terms energy: -91.918477 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -212.097784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.097784 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.793 local terms energy: -78.609127 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -15.165 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -172.832189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.832189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.181731 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.223 local terms energy: -75.411503 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -158.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.427981 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -51.233 Base-Backbone interact. energy: -0.558 local terms energy: -57.363888 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -7.730 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -162.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.551176 (E_RNA) where: Base-Base interactions energy: -89.900 where: short stacking energy: -55.538 Base-Backbone interact. energy: 0.084 local terms energy: -72.734246 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.267 (S_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: 441 Temperature: 1.350000 Total energy: -148.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.793136 (E_RNA) where: Base-Base interactions energy: -80.410 where: short stacking energy: -39.295 Base-Backbone interact. energy: 0.003 local terms energy: -68.386089 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -304.676321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.676321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.676321 (E_RNA) where: Base-Base interactions energy: -198.352 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.292 local terms energy: -106.032602 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -296.495596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.495596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.589752 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.637 local terms energy: -91.545526 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -291.909168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.909168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.909168 (E_RNA) where: Base-Base interactions energy: -190.635 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.037 local terms energy: -101.236875 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -21.287 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -287.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679830 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.768 local terms energy: -92.417707 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -239.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.470643 (E_RNA) where: Base-Base interactions energy: -152.024 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.072 local terms energy: -87.375046 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.021 (S_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: 442 Temperature: 1.150000 Total energy: -262.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.794420 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -67.278 Base-Backbone interact. energy: -1.446 local terms energy: -94.644574 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.007 (S_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: 442 Temperature: 1.200000 Total energy: -174.905486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.905486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.921864 (E_RNA) where: Base-Base interactions energy: -94.446 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.269 local terms energy: -80.206114 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -171.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.733452 (E_RNA) where: Base-Base interactions energy: -91.136 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.131 local terms energy: -80.466711 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.102 (S_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: 442 Temperature: 1.300000 Total energy: -159.120334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.120334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.120334 (E_RNA) where: Base-Base interactions energy: -91.040 where: short stacking energy: -46.121 Base-Backbone interact. energy: 1.662 local terms energy: -69.742144 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -142.884948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.884948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.750595 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.305 local terms energy: -78.515809 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -304.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.370171 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.287 local terms energy: -108.424963 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -308.508984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.508984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.547295 (E_RNA) where: Base-Base interactions energy: -206.609 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.745 local terms energy: -101.193337 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -278.325019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.325019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395184 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.592 local terms energy: -87.236301 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -242.549483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568670 (E_RNA) where: Base-Base interactions energy: -151.511 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.194 local terms energy: -90.863358 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.019 (S_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: 443 Temperature: 1.100000 Total energy: -279.982542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.077784 (E_RNA) where: Base-Base interactions energy: -183.843 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.252 local terms energy: -95.982980 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.095 (S_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: 443 Temperature: 1.150000 Total energy: -271.092166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.092166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.139655 (E_RNA) where: Base-Base interactions energy: -173.913 where: short stacking energy: -77.568 Base-Backbone interact. energy: 0.063 local terms energy: -97.289231 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.047 (S_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: 443 Temperature: 1.200000 Total energy: -191.314678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.314678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.345910 (E_RNA) where: Base-Base interactions energy: -107.153 where: short stacking energy: -62.845 Base-Backbone interact. energy: 0.908 local terms energy: -85.101300 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.031 (S_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: 443 Temperature: 1.250000 Total energy: -154.136557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.136557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.136557 (E_RNA) where: Base-Base interactions energy: -87.029 where: short stacking energy: -40.826 Base-Backbone interact. energy: -1.512 local terms energy: -65.596064 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -3.855 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -137.722810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.722810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.969973 (E_RNA) where: Base-Base interactions energy: -72.618 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.264 local terms energy: -65.087751 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.247 (S_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: 443 Temperature: 1.350000 Total energy: -166.727048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.727048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.784530 (E_RNA) where: Base-Base interactions energy: -92.883 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.009 local terms energy: -73.892695 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -312.566410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.566410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588823 (E_RNA) where: Base-Base interactions energy: -210.938 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.279 local terms energy: -101.371709 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -306.190276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233590 (E_RNA) where: Base-Base interactions energy: -213.561 where: short stacking energy: -82.806 Base-Backbone interact. energy: 0.271 local terms energy: -92.943263 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -289.000887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.000887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.038962 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.734 local terms energy: -91.494138 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.038 (S_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: 444 Temperature: 1.050000 Total energy: -245.446321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.446321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448406 (E_RNA) where: Base-Base interactions energy: -161.230 where: short stacking energy: -75.634 Base-Backbone interact. energy: 0.284 local terms energy: -84.502616 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.002 (S_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: 444 Temperature: 1.100000 Total energy: -272.934969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.005872 (E_RNA) where: Base-Base interactions energy: -188.288 where: short stacking energy: -82.657 Base-Backbone interact. energy: 0.937 local terms energy: -85.654925 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.071 (S_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: 444 Temperature: 1.150000 Total energy: -275.606463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.606463 (E_RNA) where: Base-Base interactions energy: -199.362 where: short stacking energy: -73.473 Base-Backbone interact. energy: 1.331 local terms energy: -77.575876 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -184.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991373 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.109 local terms energy: -80.397333 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.210 (S_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: 444 Temperature: 1.250000 Total energy: -156.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.293759 (E_RNA) where: Base-Base interactions energy: -84.091 where: short stacking energy: -46.161 Base-Backbone interact. energy: -0.447 local terms energy: -71.755712 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.069 (S_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: 444 Temperature: 1.300000 Total energy: -160.560485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.560485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.629752 (E_RNA) where: Base-Base interactions energy: -97.841 where: short stacking energy: -41.293 Base-Backbone interact. energy: 0.654 local terms energy: -63.442962 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.069 (S_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: 444 Temperature: 1.350000 Total energy: -162.023992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.023992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.056751 (E_RNA) where: Base-Base interactions energy: -94.980 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.254 local terms energy: -66.823030 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -309.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.615351 (E_RNA) where: Base-Base interactions energy: -212.185 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.553 local terms energy: -96.876981 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.083 (S_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: 445 Temperature: 0.950000 Total energy: -303.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.708164 (E_RNA) where: Base-Base interactions energy: -202.529 where: short stacking energy: -73.274 Base-Backbone interact. energy: -0.570 local terms energy: -100.609199 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -294.249641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.275097 (E_RNA) where: Base-Base interactions energy: -193.114 where: short stacking energy: -76.460 Base-Backbone interact. energy: -1.110 local terms energy: -100.051881 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.025 (S_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: 445 Temperature: 1.050000 Total energy: -282.919459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.236556 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -82.305 Base-Backbone interact. energy: 0.330 local terms energy: -87.889369 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.317 (S_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: 445 Temperature: 1.100000 Total energy: -241.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.263668 (E_RNA) where: Base-Base interactions energy: -149.468 where: short stacking energy: -69.046 Base-Backbone interact. energy: 0.130 local terms energy: -91.925014 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -16.063 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -280.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.238989 (E_RNA) where: Base-Base interactions energy: -189.667 where: short stacking energy: -71.764 Base-Backbone interact. energy: 0.161 local terms energy: -90.733721 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.012 (S_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: 445 Temperature: 1.200000 Total energy: -171.800281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.800281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.800321 (E_RNA) where: Base-Base interactions energy: -93.570 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.214 local terms energy: -78.016433 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -8.281 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -167.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.015237 (E_RNA) where: Base-Base interactions energy: -95.335 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.631 local terms energy: -72.049339 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.024 (S_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: 445 Temperature: 1.300000 Total energy: -161.834142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.834142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.982080 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -45.790 Base-Backbone interact. energy: 0.319 local terms energy: -75.185809 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.148 (S_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: 445 Temperature: 1.350000 Total energy: -163.853883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.853883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.359239 (E_RNA) where: Base-Base interactions energy: -85.080 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.338 local terms energy: -78.940908 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.505 (S_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: 446 Temperature: 0.900000 Total energy: -300.235196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239777 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.478 local terms energy: -101.394304 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.005 (S_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: 446 Temperature: 0.950000 Total energy: -309.359807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.359807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.500803 (E_RNA) where: Base-Base interactions energy: -216.412 where: short stacking energy: -75.829 Base-Backbone interact. energy: 0.734 local terms energy: -93.822091 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. 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: -292.008525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.008525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.008525 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.815 local terms energy: -91.119258 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -19.118 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -292.083299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097879 (E_RNA) where: Base-Base interactions energy: -198.403 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.630 local terms energy: -93.064250 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -279.043128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.043128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.288857 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -72.984 Base-Backbone interact. energy: 0.474 local terms energy: -93.336426 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -220.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.702967 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.042 local terms energy: -86.711291 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.355 (S_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: 446 Temperature: 1.200000 Total energy: -188.039520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.039520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.307732 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.066 local terms energy: -78.421038 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -166.815049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.815049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.815049 (E_RNA) where: Base-Base interactions energy: -83.333 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.183 local terms energy: -83.299637 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -11.256 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: 446 Temperature: 1.300000 Total energy: -161.112536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.213821 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -41.757 Base-Backbone interact. energy: -0.024 local terms energy: -76.762075 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -153.806820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.806820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.962142 (E_RNA) where: Base-Base interactions energy: -82.861 where: short stacking energy: -43.500 Base-Backbone interact. energy: 2.613 local terms energy: -73.714159 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.155 (S_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: 447 Temperature: 0.900000 Total energy: -301.334584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343485 (E_RNA) where: Base-Base interactions energy: -204.115 where: short stacking energy: -80.942 Base-Backbone interact. energy: -1.188 local terms energy: -96.040263 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -303.367817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.367817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.367817 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.959 local terms energy: -94.938911 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -23.718 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -299.462825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.465774 (E_RNA) where: Base-Base interactions energy: -206.041 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.464 local terms energy: -92.960297 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.003 (S_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: 447 Temperature: 1.050000 Total energy: -286.138425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.138425 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.879 local terms energy: -91.497061 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.135 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -276.301766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.301766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.301766 (E_RNA) where: Base-Base interactions energy: -179.857 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.884 local terms energy: -95.560679 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.848 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: 447 Temperature: 1.150000 Total energy: -217.701096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.701096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.701096 (E_RNA) where: Base-Base interactions energy: -125.262 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.034 local terms energy: -92.405183 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -22.171 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -182.952612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.952612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135373 (E_RNA) where: Base-Base interactions energy: -99.868 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.003 local terms energy: -83.264055 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.183 (S_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: 447 Temperature: 1.250000 Total energy: -169.466446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.466446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.524917 (E_RNA) where: Base-Base interactions energy: -108.223 where: short stacking energy: -49.435 Base-Backbone interact. energy: 0.661 local terms energy: -61.962459 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.058 (S_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: 447 Temperature: 1.300000 Total energy: -151.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.612521 (E_RNA) where: Base-Base interactions energy: -86.193 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.307 local terms energy: -65.112451 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -169.303221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.457761 (E_RNA) where: Base-Base interactions energy: -93.435 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.804 local terms energy: -75.218934 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.155 (S_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: 448 Temperature: 0.900000 Total energy: -304.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.856716 (E_RNA) where: Base-Base interactions energy: -207.664 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.624 local terms energy: -96.568499 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -303.828731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.828731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.836284 (E_RNA) where: Base-Base interactions energy: -206.797 where: short stacking energy: -83.158 Base-Backbone interact. energy: -1.625 local terms energy: -95.414114 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -291.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.231528 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -71.315 Base-Backbone interact. energy: -0.412 local terms energy: -95.513069 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.033 (S_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: 448 Temperature: 1.050000 Total energy: -279.281446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.281446 (E_RNA) where: Base-Base interactions energy: -192.031 where: short stacking energy: -77.297 Base-Backbone interact. energy: 0.152 local terms energy: -87.402949 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -224.033765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.143425 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.615 local terms energy: -84.160271 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.110 (S_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: 448 Temperature: 1.150000 Total energy: -270.632770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.632770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703985 (E_RNA) where: Base-Base interactions energy: -178.170 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.093 local terms energy: -92.440730 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -165.901534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.901534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.980900 (E_RNA) where: Base-Base interactions energy: -91.591 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.312 local terms energy: -74.078039 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.079 (S_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: 448 Temperature: 1.250000 Total energy: -166.454185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.454185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.457008 (E_RNA) where: Base-Base interactions energy: -87.984 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.171 local terms energy: -78.301681 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -164.344168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.344168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357124 (E_RNA) where: Base-Base interactions energy: -95.505 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.379 local terms energy: -68.472608 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -162.599881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.599881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.680490 (E_RNA) where: Base-Base interactions energy: -93.631 where: short stacking energy: -54.706 Base-Backbone interact. energy: 1.018 local terms energy: -70.067389 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.081 (S_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: 449 Temperature: 0.900000 Total energy: -292.287804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.287804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288481 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -82.602 Base-Backbone interact. energy: -0.348 local terms energy: -98.270795 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -297.537344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.537344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.710863 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.541 local terms energy: -98.949515 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -292.320981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.320981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.320981 (E_RNA) where: Base-Base interactions energy: -202.864 where: short stacking energy: -88.992 Base-Backbone interact. energy: -0.218 local terms energy: -89.239152 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -20.819 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -286.103808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.103808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.103808 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.916 local terms energy: -93.097070 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.023 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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -232.712734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.712734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.736406 (E_RNA) where: Base-Base interactions energy: -141.702 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.133 local terms energy: -90.901462 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.024 (S_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: 449 Temperature: 1.150000 Total energy: -253.040233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.040233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.160855 (E_RNA) where: Base-Base interactions energy: -164.284 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.155 local terms energy: -88.721151 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -174.510218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.510218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.539731 (E_RNA) where: Base-Base interactions energy: -99.314 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.104 local terms energy: -75.121221 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -159.304283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.304283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618219 (E_RNA) where: Base-Base interactions energy: -89.556 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.218 local terms energy: -69.844435 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -168.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.695544 (E_RNA) where: Base-Base interactions energy: -88.671 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.538 local terms energy: -79.487034 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -150.862410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.862410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.862410 (E_RNA) where: Base-Base interactions energy: -81.004 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.657 local terms energy: -69.201404 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.243 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -298.768482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.768482 (E_RNA) where: Base-Base interactions energy: -208.055 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.782 local terms energy: -89.930732 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -302.079339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.079339 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -87.838 Base-Backbone interact. energy: -1.433 local terms energy: -106.431974 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -28.165 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -294.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.475157 (E_RNA) where: Base-Base interactions energy: -204.985 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.441 local terms energy: -89.048497 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.739 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -283.564982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634459 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.505 local terms energy: -86.762012 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.069 (S_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: 450 Temperature: 1.100000 Total energy: -279.494882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.494882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.552357 (E_RNA) where: Base-Base interactions energy: -184.270 where: short stacking energy: -84.300 Base-Backbone interact. energy: 0.145 local terms energy: -95.427357 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. 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: -190.879067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879067 (E_RNA) where: Base-Base interactions energy: -121.639 where: short stacking energy: -49.496 Base-Backbone interact. energy: 0.252 local terms energy: -69.491980 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -6.484 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -174.031242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.031242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.075662 (E_RNA) where: Base-Base interactions energy: -100.187 where: short stacking energy: -55.261 Base-Backbone interact. energy: -0.193 local terms energy: -73.696327 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -153.998648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.998648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.998648 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -37.098 Base-Backbone interact. energy: -0.981 local terms energy: -75.606901 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -5.951 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -162.026622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.026622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.305810 (E_RNA) where: Base-Base interactions energy: -82.357 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.283 local terms energy: -79.666098 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -146.021025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.021025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.172877 (E_RNA) where: Base-Base interactions energy: -95.526 where: short stacking energy: -47.540 Base-Backbone interact. energy: 1.747 local terms energy: -52.394063 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -312.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.678516 (E_RNA) where: Base-Base interactions energy: -213.168 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.671 local terms energy: -98.838738 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -296.472916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.577589 (E_RNA) where: Base-Base interactions energy: -193.874 where: short stacking energy: -82.414 Base-Backbone interact. energy: -1.545 local terms energy: -101.158420 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -298.627122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.627122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.314016 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.365 local terms energy: -103.657030 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.687 (S_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: 451 Temperature: 1.050000 Total energy: -282.092160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092160 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.812 local terms energy: -88.739437 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -23.958 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -285.778982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.778982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.879966 (E_RNA) where: Base-Base interactions energy: -192.073 where: short stacking energy: -78.368 Base-Backbone interact. energy: 2.801 local terms energy: -96.607410 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.101 (S_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: 451 Temperature: 1.150000 Total energy: -191.030474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.030474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.481924 (E_RNA) where: Base-Base interactions energy: -104.643 where: short stacking energy: -65.652 Base-Backbone interact. energy: -1.016 local terms energy: -85.822718 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.451 (S_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: 451 Temperature: 1.200000 Total energy: -187.377287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.377287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.900230 (E_RNA) where: Base-Base interactions energy: -115.976 where: short stacking energy: -47.073 Base-Backbone interact. energy: 1.878 local terms energy: -73.802643 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -163.223820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.223820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.226656 (E_RNA) where: Base-Base interactions energy: -88.268 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.072 local terms energy: -74.886682 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.003 (S_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: 451 Temperature: 1.300000 Total energy: -164.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.598495 (E_RNA) where: Base-Base interactions energy: -81.293 where: short stacking energy: -44.430 Base-Backbone interact. energy: 1.101 local terms energy: -84.406465 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -145.444035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.444035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.059236 (E_RNA) where: Base-Base interactions energy: -72.779 where: short stacking energy: -45.985 Base-Backbone interact. energy: 1.085 local terms energy: -74.365727 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -303.813090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.813090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.813090 (E_RNA) where: Base-Base interactions energy: -206.893 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.503 local terms energy: -96.417051 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -299.169007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177956 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.887 local terms energy: -98.106280 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -294.172808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.172808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.172808 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.348 local terms energy: -98.756522 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -26.447 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -295.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.627662 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.411 local terms energy: -98.829328 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -18.534 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -274.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534104 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.310 local terms energy: -94.610165 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.046 (S_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: 452 Temperature: 1.150000 Total energy: -185.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.674953 (E_RNA) where: Base-Base interactions energy: -99.711 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.223 local terms energy: -85.740352 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.047 (S_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: 452 Temperature: 1.200000 Total energy: -185.139349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.139349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342735 (E_RNA) where: Base-Base interactions energy: -114.106 where: short stacking energy: -55.308 Base-Backbone interact. energy: -1.142 local terms energy: -70.094605 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.203 (S_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: 452 Temperature: 1.250000 Total energy: -158.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.363779 (E_RNA) where: Base-Base interactions energy: -85.219 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.157 local terms energy: -72.987978 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -149.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.908734 (E_RNA) where: Base-Base interactions energy: -76.387 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.219 local terms energy: -73.302508 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.022 (S_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: 452 Temperature: 1.350000 Total energy: -130.265914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.618256 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.606 local terms energy: -59.305663 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -300.712355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.712355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715898 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.140 local terms energy: -86.449930 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.004 (S_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: 453 Temperature: 0.950000 Total energy: -284.322396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.322396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.379257 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.251 local terms energy: -98.337680 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -276.546478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.546478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634337 (E_RNA) where: Base-Base interactions energy: -182.893 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.336 local terms energy: -93.405870 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.088 (S_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: 453 Temperature: 1.050000 Total energy: -280.537700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.537700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.551724 (E_RNA) where: Base-Base interactions energy: -183.753 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.317 local terms energy: -96.481530 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -284.999721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.999721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.244213 (E_RNA) where: Base-Base interactions energy: -194.571 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.453 local terms energy: -90.220981 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.244 (S_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: 453 Temperature: 1.150000 Total energy: -191.449061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.449061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.697548 (E_RNA) where: Base-Base interactions energy: -113.309 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.018 local terms energy: -78.369811 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.248 (S_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: 453 Temperature: 1.200000 Total energy: -171.271708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.271708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.374599 (E_RNA) where: Base-Base interactions energy: -95.849 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.095 local terms energy: -75.430934 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.103 (S_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: 453 Temperature: 1.250000 Total energy: -160.618927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.618927 (E_RNA) where: Base-Base interactions energy: -90.385 where: short stacking energy: -47.956 Base-Backbone interact. energy: -0.578 local terms energy: -69.656108 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -10.667 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: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -146.605109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.605109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.629585 (E_RNA) where: Base-Base interactions energy: -75.350 where: short stacking energy: -37.107 Base-Backbone interact. energy: -1.080 local terms energy: -70.199121 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.024 (S_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: 453 Temperature: 1.350000 Total energy: -139.648479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.648479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.571149 (E_RNA) where: Base-Base interactions energy: -82.544 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.362 local terms energy: -58.664564 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -311.914910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922931 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.595 local terms energy: -94.227705 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.008 (S_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: 454 Temperature: 0.950000 Total energy: -300.233404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.233404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.336379 (E_RNA) where: Base-Base interactions energy: -200.927 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.518 local terms energy: -98.891199 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -283.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712167 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -86.482 Base-Backbone interact. energy: 1.105 local terms energy: -92.655044 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -23.705 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -276.755337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.755337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.857426 (E_RNA) where: Base-Base interactions energy: -180.089 where: short stacking energy: -73.038 Base-Backbone interact. energy: -0.386 local terms energy: -96.382489 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.102 (S_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: 454 Temperature: 1.100000 Total energy: -290.364933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.364933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.373596 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.503 local terms energy: -88.121353 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.009 (S_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: 454 Temperature: 1.150000 Total energy: -163.700610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.700610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786232 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -49.607 Base-Backbone interact. energy: -1.049 local terms energy: -69.315863 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.086 (S_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: 454 Temperature: 1.200000 Total energy: -167.616367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.616367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645714 (E_RNA) where: Base-Base interactions energy: -88.679 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.332 local terms energy: -78.635038 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.029 (S_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: 454 Temperature: 1.250000 Total energy: -164.068146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.068146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.158636 (E_RNA) where: Base-Base interactions energy: -86.709 where: short stacking energy: -48.991 Base-Backbone interact. energy: 1.526 local terms energy: -78.975147 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.090 (S_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: 454 Temperature: 1.300000 Total energy: -158.861307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.950200 (E_RNA) where: Base-Base interactions energy: -94.458 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.106 local terms energy: -64.386444 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -150.231759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.231759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.504480 (E_RNA) where: Base-Base interactions energy: -81.926 where: short stacking energy: -36.079 Base-Backbone interact. energy: 1.966 local terms energy: -70.544215 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -309.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.051741 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.599 local terms energy: -96.072024 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.050 (S_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: 455 Temperature: 0.950000 Total energy: -302.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.856320 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -84.547 Base-Backbone interact. energy: -1.300 local terms energy: -92.132018 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -289.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351995 (E_RNA) where: Base-Base interactions energy: -192.260 where: short stacking energy: -85.973 Base-Backbone interact. energy: -1.028 local terms energy: -96.064235 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -291.741567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.741567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757708 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.489 local terms energy: -94.366473 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -287.233593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.233593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.240290 (E_RNA) where: Base-Base interactions energy: -188.141 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.076 local terms energy: -99.023974 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -188.550343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.550343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.793201 (E_RNA) where: Base-Base interactions energy: -110.505 where: short stacking energy: -64.258 Base-Backbone interact. energy: 0.607 local terms energy: -78.895073 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.243 (S_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: 455 Temperature: 1.200000 Total energy: -161.286265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.286265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.012509 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.170 local terms energy: -72.179155 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.726 (S_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: 455 Temperature: 1.250000 Total energy: -172.119762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.119762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249427 (E_RNA) where: Base-Base interactions energy: -106.264 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.418 local terms energy: -65.567392 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -156.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.156394 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.180 local terms energy: -73.001980 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -151.487484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.487484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.514872 (E_RNA) where: Base-Base interactions energy: -84.378 where: short stacking energy: -39.913 Base-Backbone interact. energy: 0.750 local terms energy: -67.886301 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.027 (S_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: 456 Temperature: 0.900000 Total energy: -306.418689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.418689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.418689 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -83.596 Base-Backbone interact. energy: -1.323 local terms energy: -92.972729 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -23.169 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -300.637220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.637220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648125 (E_RNA) where: Base-Base interactions energy: -211.003 where: short stacking energy: -87.753 Base-Backbone interact. energy: 0.395 local terms energy: -90.039887 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -294.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.536110 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.647 local terms energy: -84.655889 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.229 (S_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: 456 Temperature: 1.050000 Total energy: -281.293621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.293621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.424214 (E_RNA) where: Base-Base interactions energy: -192.708 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.831 local terms energy: -87.884606 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.131 (S_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: 456 Temperature: 1.100000 Total energy: -276.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.233400 (E_RNA) where: Base-Base interactions energy: -188.741 where: short stacking energy: -81.501 Base-Backbone interact. energy: -0.401 local terms energy: -87.091772 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. 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: -180.241901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.241901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.350833 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.423 local terms energy: -85.510112 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.109 (S_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: 456 Temperature: 1.200000 Total energy: -185.335649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335649 (E_RNA) where: Base-Base interactions energy: -114.888 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.296 local terms energy: -70.151597 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -8.496 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -165.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.943135 (E_RNA) where: Base-Base interactions energy: -98.592 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.275 local terms energy: -67.076106 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -156.445828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.445828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.636063 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.335 local terms energy: -73.542537 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -158.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365452 (E_RNA) where: Base-Base interactions energy: -92.273 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.567 local terms energy: -65.525621 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.059 (S_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: 457 Temperature: 0.900000 Total energy: -312.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.781988 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.376 local terms energy: -103.873971 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -24.743 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -297.539798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.539798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.551394 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.554 local terms energy: -96.332576 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -285.376733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.376733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.376733 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.395 local terms energy: -92.600226 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -19.838 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -288.030739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.030739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.193445 (E_RNA) where: Base-Base interactions energy: -195.531 where: short stacking energy: -76.030 Base-Backbone interact. energy: -0.819 local terms energy: -91.842572 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.163 (S_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: 457 Temperature: 1.100000 Total energy: -270.086071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.086071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.220871 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.398 local terms energy: -85.228745 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.135 (S_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: 457 Temperature: 1.150000 Total energy: -181.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.552686 (E_RNA) where: Base-Base interactions energy: -101.851 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.485 local terms energy: -79.216888 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -174.097590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.097590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.097590 (E_RNA) where: Base-Base interactions energy: -94.548 where: short stacking energy: -41.385 Base-Backbone interact. energy: 0.488 local terms energy: -80.037075 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -9.977 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -162.226600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.226600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.472889 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.492 local terms energy: -76.410811 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -181.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.285000 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.633 local terms energy: -82.556437 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -8.367 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: 457 Temperature: 1.350000 Total energy: -149.202100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.202100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.221043 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.398 local terms energy: -62.022930 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.019 (S_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: 458 Temperature: 0.900000 Total energy: -312.167866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.167866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.190536 (E_RNA) where: Base-Base interactions energy: -212.496 where: short stacking energy: -82.431 Base-Backbone interact. energy: -1.137 local terms energy: -98.557331 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -288.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.878021 (E_RNA) where: Base-Base interactions energy: -189.274 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.961 local terms energy: -98.643763 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -19.970 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -282.835740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.835740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.841103 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -71.688 Base-Backbone interact. energy: -1.017 local terms energy: -91.223407 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.005 (S_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: 458 Temperature: 1.050000 Total energy: -288.581969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.581969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583864 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.348 local terms energy: -86.643635 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.002 (S_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: 458 Temperature: 1.100000 Total energy: -271.580099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.580099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.621036 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.742 local terms energy: -91.847490 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.041 (S_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: 458 Temperature: 1.150000 Total energy: -185.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.686425 (E_RNA) where: Base-Base interactions energy: -103.014 where: short stacking energy: -57.916 Base-Backbone interact. energy: -0.432 local terms energy: -82.240437 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -176.841411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.841411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.075951 (E_RNA) where: Base-Base interactions energy: -95.390 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.250 local terms energy: -81.435351 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.235 (S_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: 458 Temperature: 1.250000 Total energy: -164.700169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.865918 (E_RNA) where: Base-Base interactions energy: -90.811 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.110 local terms energy: -73.944316 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -163.343463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.343463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.343463 (E_RNA) where: Base-Base interactions energy: -91.984 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.611 local terms energy: -70.748355 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -149.307538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.307538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.388467 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -45.535 Base-Backbone interact. energy: 1.962 local terms energy: -70.483141 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.081 (S_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: 459 Temperature: 0.900000 Total energy: -321.506700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.510700 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -91.119 Base-Backbone interact. energy: -1.284 local terms energy: -106.458832 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -291.534932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.534932 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.370 local terms energy: -90.960399 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -20.194 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -282.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.440966 (E_RNA) where: Base-Base interactions energy: -193.859 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.384 local terms energy: -88.198494 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -19.910 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -283.311094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.311094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324321 (E_RNA) where: Base-Base interactions energy: -190.025 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.392 local terms energy: -92.908025 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.013 (S_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: 459 Temperature: 1.100000 Total energy: -284.368717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.368717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.414436 (E_RNA) where: Base-Base interactions energy: -190.940 where: short stacking energy: -74.571 Base-Backbone interact. energy: -1.017 local terms energy: -92.457970 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -182.184534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.184534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.375015 (E_RNA) where: Base-Base interactions energy: -96.482 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.121 local terms energy: -85.771546 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.190 (S_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: 459 Temperature: 1.200000 Total energy: -176.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.706681 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -52.156 Base-Backbone interact. energy: -0.211 local terms energy: -85.080668 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.375 (S_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: 459 Temperature: 1.250000 Total energy: -179.233249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.233249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.257824 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.078 local terms energy: -84.136037 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -158.344023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.344023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.344023 (E_RNA) where: Base-Base interactions energy: -86.969 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.375 local terms energy: -71.000259 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -8.001 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: 459 Temperature: 1.350000 Total energy: -145.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.554934 (E_RNA) where: Base-Base interactions energy: -83.162 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.393 local terms energy: -61.999840 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -1.351 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.047 (S_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: 460 Temperature: 0.900000 Total energy: -311.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.870885 (E_RNA) where: Base-Base interactions energy: -216.674 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.655 local terms energy: -94.541753 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -26.036 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -294.840842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.840842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.497825 (E_RNA) where: Base-Base interactions energy: -199.329 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.665 local terms energy: -95.504058 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -285.465467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.471772 (E_RNA) where: Base-Base interactions energy: -196.060 where: short stacking energy: -65.186 Base-Backbone interact. energy: -1.148 local terms energy: -88.263246 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.006 (S_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: 460 Temperature: 1.050000 Total energy: -289.197080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.197080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197080 (E_RNA) where: Base-Base interactions energy: -195.433 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.128 local terms energy: -93.636472 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.757 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -274.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.121508 (E_RNA) where: Base-Base interactions energy: -184.491 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.196 local terms energy: -89.434764 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -202.617756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.617756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.617756 (E_RNA) where: Base-Base interactions energy: -117.843 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.190 local terms energy: -84.585547 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -198.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.896187 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.007 local terms energy: -80.085171 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -174.947737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.947737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.996911 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.094 local terms energy: -78.151922 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -160.951732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.951732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.019388 (E_RNA) where: Base-Base interactions energy: -91.933 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.690 local terms energy: -68.396566 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -145.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.381175 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.198 local terms energy: -75.895655 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.021 (S_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: 461 Temperature: 0.900000 Total energy: -311.571674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.571674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.592886 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.038 local terms energy: -107.673879 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -292.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.276226 (E_RNA) where: Base-Base interactions energy: -206.525 where: short stacking energy: -77.098 Base-Backbone interact. energy: -1.050 local terms energy: -85.700887 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -302.411142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.411142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.421293 (E_RNA) where: Base-Base interactions energy: -198.738 where: short stacking energy: -97.023 Base-Backbone interact. energy: -2.434 local terms energy: -101.249629 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.010 (S_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: 461 Temperature: 1.050000 Total energy: -287.563671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.563671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.573973 (E_RNA) where: Base-Base interactions energy: -187.315 where: short stacking energy: -89.161 Base-Backbone interact. energy: -0.188 local terms energy: -100.071270 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.010 (S_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: 461 Temperature: 1.100000 Total energy: -271.585218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.585218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645772 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.499 local terms energy: -87.088838 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -179.031094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.031094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.260323 (E_RNA) where: Base-Base interactions energy: -93.298 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.327 local terms energy: -85.634862 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.229 (S_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: 461 Temperature: 1.200000 Total energy: -177.892348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.892348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.287603 (E_RNA) where: Base-Base interactions energy: -94.766 where: short stacking energy: -53.733 Base-Backbone interact. energy: 0.410 local terms energy: -83.931789 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -168.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.564317 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.328 local terms energy: -79.736549 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.130 (S_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: 461 Temperature: 1.300000 Total energy: -157.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.709462 (E_RNA) where: Base-Base interactions energy: -85.890 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.323 local terms energy: -71.497305 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -148.607237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.607237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.620794 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.336 local terms energy: -71.357562 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.014 (S_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: 462 Temperature: 0.900000 Total energy: -312.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.902062 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.597 local terms energy: -95.014931 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -309.655260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.655260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.728959 (E_RNA) where: Base-Base interactions energy: -211.195 where: short stacking energy: -83.904 Base-Backbone interact. energy: 0.201 local terms energy: -98.735556 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -286.793883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.921046 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.059 local terms energy: -96.706107 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -282.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.323207 (E_RNA) where: Base-Base interactions energy: -192.597 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.810 local terms energy: -88.916484 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -280.427610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.427610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427610 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -79.035 Base-Backbone interact. energy: 0.437 local terms energy: -90.700951 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -24.488 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -180.171162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.171162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.173981 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.102 local terms energy: -84.008943 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.003 (S_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: 462 Temperature: 1.200000 Total energy: -182.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092024 (E_RNA) where: Base-Base interactions energy: -100.143 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.012 local terms energy: -81.937360 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -8.744 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -154.458525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.458525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.458525 (E_RNA) where: Base-Base interactions energy: -89.297 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.184 local terms energy: -64.977266 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -9.606 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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -169.591433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.591433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.739844 (E_RNA) where: Base-Base interactions energy: -96.269 where: short stacking energy: -36.205 Base-Backbone interact. energy: -0.470 local terms energy: -73.001262 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.148 (S_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: 462 Temperature: 1.350000 Total energy: -136.762752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.762752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.948731 (E_RNA) where: Base-Base interactions energy: -75.065 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.884 local terms energy: -61.000099 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.186 (S_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: 463 Temperature: 0.900000 Total energy: -301.864984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.864984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872561 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -81.630 Base-Backbone interact. energy: -0.610 local terms energy: -95.274398 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.008 (S_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: 463 Temperature: 0.950000 Total energy: -309.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.693290 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.895 local terms energy: -102.237821 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -282.925319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.925319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.925319 (E_RNA) where: Base-Base interactions energy: -183.976 where: short stacking energy: -87.254 Base-Backbone interact. energy: 1.503 local terms energy: -100.452108 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -285.797867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.797867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827927 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -79.399 Base-Backbone interact. energy: 0.584 local terms energy: -95.749862 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -288.093486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.093486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.132161 (E_RNA) where: Base-Base interactions energy: -185.982 where: short stacking energy: -81.282 Base-Backbone interact. energy: -0.249 local terms energy: -101.901894 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -202.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.959564 (E_RNA) where: Base-Base interactions energy: -123.717 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.266 local terms energy: -78.976910 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -183.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.984276 (E_RNA) where: Base-Base interactions energy: -111.212 where: short stacking energy: -49.002 Base-Backbone interact. energy: -0.420 local terms energy: -72.351649 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -166.644332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.644332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.708046 (E_RNA) where: Base-Base interactions energy: -101.044 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.476 local terms energy: -65.187931 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -176.214915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.214915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.532109 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -50.044 Base-Backbone interact. energy: 1.145 local terms energy: -81.971777 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.317 (S_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: 463 Temperature: 1.350000 Total energy: -152.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.334678 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -43.265 Base-Backbone interact. energy: -0.324 local terms energy: -74.455597 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.428 (S_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: 464 Temperature: 0.900000 Total energy: -318.576665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.576665 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -83.637 Base-Backbone interact. energy: -1.703 local terms energy: -97.790738 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.612 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -306.696515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.064992 (E_RNA) where: Base-Base interactions energy: -207.219 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.886 local terms energy: -98.959462 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.368 (S_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: 464 Temperature: 1.000000 Total energy: -293.373311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.373311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489904 (E_RNA) where: Base-Base interactions energy: -186.216 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.223 local terms energy: -107.050677 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.117 (S_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: 464 Temperature: 1.050000 Total energy: -282.796075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.796075 (E_RNA) where: Base-Base interactions energy: -192.910 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.495 local terms energy: -89.391051 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -25.790 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -274.779096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.779096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.809735 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -80.878 Base-Backbone interact. energy: -1.350 local terms energy: -91.300393 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -223.638262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.739900 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.129 local terms energy: -96.882152 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -169.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.371875 (E_RNA) where: Base-Base interactions energy: -86.696 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.466 local terms energy: -82.209878 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -166.101452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.325213 (E_RNA) where: Base-Base interactions energy: -83.899 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.858 local terms energy: -81.568101 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -153.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.606794 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -56.543 Base-Backbone interact. energy: 0.337 local terms energy: -68.327972 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.615 (S_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: 464 Temperature: 1.350000 Total energy: -151.992308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.992308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.992308 (E_RNA) where: Base-Base interactions energy: -84.042 where: short stacking energy: -49.638 Base-Backbone interact. energy: 2.381 local terms energy: -70.331792 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -5.689 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -315.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.537426 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.278 local terms energy: -101.090325 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.908 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -311.995158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.995158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063553 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -75.643 Base-Backbone interact. energy: -1.206 local terms energy: -90.615981 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.068 (S_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: 465 Temperature: 1.000000 Total energy: -300.013115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.039394 (E_RNA) where: Base-Base interactions energy: -196.608 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.481 local terms energy: -102.950355 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.026 (S_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: 465 Temperature: 1.050000 Total energy: -272.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.635038 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -76.991 Base-Backbone interact. energy: -0.661 local terms energy: -99.633830 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -21.054 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -283.641697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.641697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.641697 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.422 local terms energy: -85.094236 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -202.520660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520660 (E_RNA) where: Base-Base interactions energy: -118.115 where: short stacking energy: -57.958 Base-Backbone interact. energy: -0.568 local terms energy: -83.837970 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -162.900410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.900410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.900410 (E_RNA) where: Base-Base interactions energy: -83.392 where: short stacking energy: -44.000 Base-Backbone interact. energy: 1.963 local terms energy: -81.471605 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -12.241 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -177.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.804604 (E_RNA) where: Base-Base interactions energy: -95.218 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.095 local terms energy: -82.491368 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -165.466362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.041347 (E_RNA) where: Base-Base interactions energy: -92.226 where: short stacking energy: -56.254 Base-Backbone interact. energy: 0.143 local terms energy: -73.957867 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.575 (S_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: 465 Temperature: 1.350000 Total energy: -139.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.444933 (E_RNA) where: Base-Base interactions energy: -71.604 where: short stacking energy: -46.898 Base-Backbone interact. energy: 3.760 local terms energy: -71.601367 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.213 (S_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: 466 Temperature: 0.900000 Total energy: -313.320293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.327896 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.558 local terms energy: -104.854431 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -317.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.526499 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.548 local terms energy: -93.888595 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.158 (S_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: 466 Temperature: 1.000000 Total energy: -293.558988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.558988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.614688 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.264 local terms energy: -105.969639 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.056 (S_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: 466 Temperature: 1.050000 Total energy: -283.196206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.196206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.196206 (E_RNA) where: Base-Base interactions energy: -190.434 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.254 local terms energy: -92.507795 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -20.857 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -272.031090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.031090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.174250 (E_RNA) where: Base-Base interactions energy: -171.256 where: short stacking energy: -73.797 Base-Backbone interact. energy: -1.081 local terms energy: -99.837422 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.143 (S_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: 466 Temperature: 1.150000 Total energy: -181.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.157950 (E_RNA) where: Base-Base interactions energy: -103.484 where: short stacking energy: -51.603 Base-Backbone interact. energy: 1.567 local terms energy: -80.240284 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -185.024152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.220866 (E_RNA) where: Base-Base interactions energy: -93.933 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.295 local terms energy: -90.992922 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.197 (S_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: 466 Temperature: 1.250000 Total energy: -165.371765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.371765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.386243 (E_RNA) where: Base-Base interactions energy: -94.022 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.039 local terms energy: -71.325065 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -163.945944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.945944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.976435 (E_RNA) where: Base-Base interactions energy: -86.695 where: short stacking energy: -50.221 Base-Backbone interact. energy: -0.904 local terms energy: -76.377303 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.030 (S_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: 466 Temperature: 1.350000 Total energy: -150.218165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.218165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.565225 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.190 local terms energy: -76.651652 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 3.347 (S_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: 467 Temperature: 0.900000 Total energy: -308.740629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.740629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.746241 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.777 local terms energy: -100.007478 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -328.476726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769919 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.780 local terms energy: -99.757609 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.293 (S_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: 467 Temperature: 1.000000 Total energy: -295.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520848 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -89.425 Base-Backbone interact. energy: 0.592 local terms energy: -95.963585 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -22.524 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -285.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.426011 (E_RNA) where: Base-Base interactions energy: -195.314 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.439 local terms energy: -89.673228 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -22.849 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -280.085440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.085440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.246120 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.931 local terms energy: -96.332442 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.161 (S_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: 467 Temperature: 1.150000 Total energy: -193.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473588 (E_RNA) where: Base-Base interactions energy: -107.035 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.181 local terms energy: -86.257739 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -173.007125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.007125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.138265 (E_RNA) where: Base-Base interactions energy: -84.533 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.235 local terms energy: -88.369724 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.131 (S_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: 467 Temperature: 1.250000 Total energy: -148.069585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.069585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.605102 (E_RNA) where: Base-Base interactions energy: -84.043 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.115 local terms energy: -64.447275 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -178.215725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.215725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.247914 (E_RNA) where: Base-Base interactions energy: -109.266 where: short stacking energy: -50.346 Base-Backbone interact. energy: -0.256 local terms energy: -68.725759 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.032 (S_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: 467 Temperature: 1.350000 Total energy: -155.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.172418 (E_RNA) where: Base-Base interactions energy: -81.871 where: short stacking energy: -38.376 Base-Backbone interact. energy: -1.565 local terms energy: -71.735581 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.019 (S_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: 468 Temperature: 0.900000 Total energy: -328.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128950 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -79.932 Base-Backbone interact. energy: 0.431 local terms energy: -94.842829 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.631 (S_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: 468 Temperature: 0.950000 Total energy: -302.128408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.128408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.201023 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.358 local terms energy: -100.691818 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.073 (S_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: 468 Temperature: 1.000000 Total energy: -293.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807861 (E_RNA) where: Base-Base interactions energy: -196.352 where: short stacking energy: -80.804 Base-Backbone interact. energy: 0.255 local terms energy: -97.711603 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -24.290 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -281.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.319484 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.193 local terms energy: -98.415249 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.097 (S_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: 468 Temperature: 1.100000 Total energy: -271.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.797306 (E_RNA) where: Base-Base interactions energy: -173.217 where: short stacking energy: -77.748 Base-Backbone interact. energy: -1.177 local terms energy: -97.403439 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -186.491565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.491565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.586368 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.270 local terms energy: -86.558879 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.095 (S_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: -173.734792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.734792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775140 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -48.649 Base-Backbone interact. energy: 0.288 local terms energy: -82.525577 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -160.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.167330 (E_RNA) where: Base-Base interactions energy: -85.995 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.181 local terms energy: -73.991092 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -6.430 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: 468 Temperature: 1.300000 Total energy: -167.080334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.080334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.080334 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -43.187 Base-Backbone interact. energy: -0.178 local terms energy: -71.615800 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -2.032 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -201.590867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.590867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.306259 (E_RNA) where: Base-Base interactions energy: -120.658 where: short stacking energy: -50.257 Base-Backbone interact. energy: 6.034 local terms energy: -87.682618 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.715 (S_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: 469 Temperature: 0.900000 Total energy: -328.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.856615 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -81.213 Base-Backbone interact. energy: 2.090 local terms energy: -100.581160 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.236 (S_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: 469 Temperature: 0.950000 Total energy: -300.206521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.206521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.237718 (E_RNA) where: Base-Base interactions energy: -199.806 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.321 local terms energy: -100.110552 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -289.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.811452 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -81.690 Base-Backbone interact. energy: 0.202 local terms energy: -95.470364 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -284.375424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.375424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689170 (E_RNA) where: Base-Base interactions energy: -192.113 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.470 local terms energy: -92.105988 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.314 (S_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: 469 Temperature: 1.100000 Total energy: -260.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.692640 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.794 local terms energy: -98.889326 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -178.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.377958 (E_RNA) where: Base-Base interactions energy: -106.402 where: short stacking energy: -56.186 Base-Backbone interact. energy: 0.353 local terms energy: -72.329811 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.077 (S_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: 469 Temperature: 1.200000 Total energy: -187.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.657966 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -69.730 Base-Backbone interact. energy: 1.765 local terms energy: -78.492482 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.444 (S_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: 469 Temperature: 1.250000 Total energy: -165.990135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.990135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.409286 (E_RNA) where: Base-Base interactions energy: -94.209 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.020 local terms energy: -72.180068 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -155.096873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.481427 (E_RNA) where: Base-Base interactions energy: -87.863 where: short stacking energy: -48.675 Base-Backbone interact. energy: 1.636 local terms energy: -69.253921 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -150.502000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.502000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.532997 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.109 local terms energy: -73.632124 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.031 (S_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: 470 Temperature: 0.900000 Total energy: -312.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865437 (E_RNA) where: Base-Base interactions energy: -221.885 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.066 local terms energy: -90.913878 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -16.335 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -300.406438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.406438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.461235 (E_RNA) where: Base-Base interactions energy: -204.177 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.436 local terms energy: -95.848204 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -294.986531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.986531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.027349 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -75.012 Base-Backbone interact. energy: -1.300 local terms energy: -87.796454 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -275.422493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.422493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.422493 (E_RNA) where: Base-Base interactions energy: -177.948 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.446 local terms energy: -97.028364 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -20.958 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -264.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.217094 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.421 local terms energy: -98.926448 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -21.638 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: 470 Temperature: 1.150000 Total energy: -174.303729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.303729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.341283 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.016 local terms energy: -82.057418 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.038 (S_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: 470 Temperature: 1.200000 Total energy: -180.390849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.390849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.802446 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.108 local terms energy: -86.180394 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.412 (S_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: 470 Temperature: 1.250000 Total energy: -172.921719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.921719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.921719 (E_RNA) where: Base-Base interactions energy: -101.824 where: short stacking energy: -58.705 Base-Backbone interact. energy: 0.636 local terms energy: -71.734124 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -11.187 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -177.893979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.893979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.907666 (E_RNA) where: Base-Base interactions energy: -108.331 where: short stacking energy: -67.666 Base-Backbone interact. energy: 2.811 local terms energy: -72.388004 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.014 (S_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: 470 Temperature: 1.350000 Total energy: -154.694884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.694884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.898317 (E_RNA) where: Base-Base interactions energy: -83.355 where: short stacking energy: -52.993 Base-Backbone interact. energy: 0.821 local terms energy: -72.363854 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.203 (S_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: 471 Temperature: 0.900000 Total energy: -323.072438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.072438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.332215 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -90.782 Base-Backbone interact. energy: -1.713 local terms energy: -93.362100 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.260 (S_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: 471 Temperature: 0.950000 Total energy: -298.661694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.661694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.725138 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -76.076 Base-Backbone interact. energy: -1.398 local terms energy: -93.741355 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -0.644 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.063 (S_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: 471 Temperature: 1.000000 Total energy: -282.348888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.348888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.348888 (E_RNA) where: Base-Base interactions energy: -195.110 where: short stacking energy: -76.608 Base-Backbone interact. energy: -0.670 local terms energy: -86.569003 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -22.042 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -283.603424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.603424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.635570 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.473 local terms energy: -89.326926 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.032 (S_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: 471 Temperature: 1.100000 Total energy: -274.576065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.585707 (E_RNA) where: Base-Base interactions energy: -181.074 where: short stacking energy: -77.234 Base-Backbone interact. energy: 0.212 local terms energy: -93.723361 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.010 (S_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: 471 Temperature: 1.150000 Total energy: -199.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.533843 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.646 local terms energy: -80.966300 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.047 (S_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: 471 Temperature: 1.200000 Total energy: -180.268175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.268175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694830 (E_RNA) where: Base-Base interactions energy: -101.106 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.301 local terms energy: -79.288524 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.427 (S_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: 471 Temperature: 1.250000 Total energy: -161.177878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.177878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.195690 (E_RNA) where: Base-Base interactions energy: -87.927 where: short stacking energy: -48.622 Base-Backbone interact. energy: -0.603 local terms energy: -72.665744 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.018 (S_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: 471 Temperature: 1.300000 Total energy: -172.483917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.506148 (E_RNA) where: Base-Base interactions energy: -95.588 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.189 local terms energy: -76.728372 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.022 (S_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: 471 Temperature: 1.350000 Total energy: -157.926509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.926509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.930872 (E_RNA) where: Base-Base interactions energy: -94.789 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.245 local terms energy: -62.896409 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -320.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.847952 (E_RNA) where: Base-Base interactions energy: -229.892 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.445 local terms energy: -90.510737 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.108 (S_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: 472 Temperature: 0.950000 Total energy: -300.570171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.570171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.703739 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.992 local terms energy: -94.637989 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -288.045450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095318 (E_RNA) where: Base-Base interactions energy: -198.589 where: short stacking energy: -89.982 Base-Backbone interact. energy: 1.379 local terms energy: -90.884787 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.050 (S_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: 472 Temperature: 1.050000 Total energy: -282.541217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.541217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.644136 (E_RNA) where: Base-Base interactions energy: -185.564 where: short stacking energy: -86.958 Base-Backbone interact. energy: 1.102 local terms energy: -98.182194 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.103 (S_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: 472 Temperature: 1.100000 Total energy: -266.334330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.334330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.478850 (E_RNA) where: Base-Base interactions energy: -180.361 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.105 local terms energy: -86.012424 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.145 (S_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: 472 Temperature: 1.150000 Total energy: -177.677746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.677746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.677746 (E_RNA) where: Base-Base interactions energy: -103.570 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.194 local terms energy: -73.914359 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -190.015599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.527284 (E_RNA) where: Base-Base interactions energy: -112.241 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.307 local terms energy: -77.979792 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -178.750461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.750461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.982745 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -56.604 Base-Backbone interact. energy: 0.258 local terms energy: -74.751176 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.232 (S_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: 472 Temperature: 1.300000 Total energy: -149.886356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.886356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.922488 (E_RNA) where: Base-Base interactions energy: -78.827 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.605 local terms energy: -70.489898 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.036 (S_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: 472 Temperature: 1.350000 Total energy: -148.589195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.589195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.820921 (E_RNA) where: Base-Base interactions energy: -89.311 where: short stacking energy: -48.350 Base-Backbone interact. energy: 0.973 local terms energy: -60.483181 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -318.427164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.427164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.445499 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.663 local terms energy: -96.049295 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -308.047475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.047475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157059 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.701 local terms energy: -110.233388 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -283.423780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.423780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.599012 (E_RNA) where: Base-Base interactions energy: -187.533 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.638 local terms energy: -95.428219 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -284.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.931644 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.270 local terms energy: -96.864623 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.014 (S_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: 473 Temperature: 1.100000 Total energy: -268.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.979042 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.224 local terms energy: -95.601448 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -200.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.928146 (E_RNA) where: Base-Base interactions energy: -112.686 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.597 local terms energy: -87.645285 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.296 (S_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: 473 Temperature: 1.200000 Total energy: -185.834770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.834770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.990784 (E_RNA) where: Base-Base interactions energy: -112.535 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.110 local terms energy: -73.345885 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -209.758533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.758533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.846307 (E_RNA) where: Base-Base interactions energy: -132.893 where: short stacking energy: -60.324 Base-Backbone interact. energy: 0.182 local terms energy: -77.135112 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.088 (S_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: 473 Temperature: 1.300000 Total energy: -147.941651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.941651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.941651 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.307 local terms energy: -64.238013 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -12.542 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -162.419811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.419811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.542775 (E_RNA) where: Base-Base interactions energy: -102.052 where: short stacking energy: -43.450 Base-Backbone interact. energy: -1.500 local terms energy: -58.990913 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -300.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.474915 (E_RNA) where: Base-Base interactions energy: -198.214 where: short stacking energy: -93.117 Base-Backbone interact. energy: -2.348 local terms energy: -99.912556 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -318.978438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.129141 (E_RNA) where: Base-Base interactions energy: -212.332 where: short stacking energy: -79.422 Base-Backbone interact. energy: -1.388 local terms energy: -105.409544 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.151 (S_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: 474 Temperature: 1.000000 Total energy: -291.072867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.072867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210939 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.938 local terms energy: -91.925559 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.138 (S_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: -277.552230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.621164 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -74.861 Base-Backbone interact. energy: -0.199 local terms energy: -98.481658 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.069 (S_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: 474 Temperature: 1.100000 Total energy: -262.431834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.431834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.431834 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -68.280 Base-Backbone interact. energy: -0.626 local terms energy: -85.936516 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -13.516 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -187.263662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.263662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.263662 (E_RNA) where: Base-Base interactions energy: -91.237 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.171 local terms energy: -95.856240 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -171.551329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.570641 (E_RNA) where: Base-Base interactions energy: -103.165 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.438 local terms energy: -67.967609 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.019 (S_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: 474 Temperature: 1.250000 Total energy: -165.043558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.043558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.045432 (E_RNA) where: Base-Base interactions energy: -95.504 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.161 local terms energy: -69.380863 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -163.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.825269 (E_RNA) where: Base-Base interactions energy: -91.109 where: short stacking energy: -48.086 Base-Backbone interact. energy: 6.175 local terms energy: -78.890955 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.012 (S_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: 474 Temperature: 1.350000 Total energy: -153.022626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.022626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.166897 (E_RNA) where: Base-Base interactions energy: -80.289 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.114 local terms energy: -72.764217 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -303.160869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.160869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.320710 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.399 local terms energy: -104.464399 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -318.606143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.606143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857728 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.814 local terms energy: -96.612865 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.252 (S_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: 475 Temperature: 1.000000 Total energy: -292.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.159154 (E_RNA) where: Base-Base interactions energy: -187.854 where: short stacking energy: -77.468 Base-Backbone interact. energy: -2.271 local terms energy: -103.034315 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.232 (S_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: 475 Temperature: 1.050000 Total energy: -262.389599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.389599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468620 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.153 local terms energy: -85.712464 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.079 (S_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: 475 Temperature: 1.100000 Total energy: -278.835058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.835058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.835058 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -75.851 Base-Backbone interact. energy: 0.318 local terms energy: -87.810416 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -19.040 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -192.705747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.705747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.825437 (E_RNA) where: Base-Base interactions energy: -109.340 where: short stacking energy: -58.916 Base-Backbone interact. energy: 0.798 local terms energy: -84.283992 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -184.624424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.624424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.199243 (E_RNA) where: Base-Base interactions energy: -115.159 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.568 local terms energy: -69.472175 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -181.558994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.558994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.599237 (E_RNA) where: Base-Base interactions energy: -100.050 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.026 local terms energy: -81.523086 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.040 (S_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: 475 Temperature: 1.300000 Total energy: -154.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.840054 (E_RNA) where: Base-Base interactions energy: -89.853 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.659 local terms energy: -64.327761 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.031 (S_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: 475 Temperature: 1.350000 Total energy: -159.578473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.578473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.127868 (E_RNA) where: Base-Base interactions energy: -81.707 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.891 local terms energy: -77.530297 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -317.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.965890 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -72.112 Base-Backbone interact. energy: 0.054 local terms energy: -99.710094 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -293.685052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.000926 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.401 local terms energy: -102.273032 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -273.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.379510 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.443 local terms energy: -94.367850 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -297.734827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.734827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.734827 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -78.639 Base-Backbone interact. energy: -2.188 local terms energy: -81.910979 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -25.175 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: 476 Temperature: 1.100000 Total energy: -279.983052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983052 (E_RNA) where: Base-Base interactions energy: -185.338 where: short stacking energy: -74.464 Base-Backbone interact. energy: 0.253 local terms energy: -94.897376 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.096 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -182.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627443 (E_RNA) where: Base-Base interactions energy: -111.339 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.468 local terms energy: -70.820379 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.010 (S_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: 476 Temperature: 1.200000 Total energy: -177.113578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.113578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.143104 (E_RNA) where: Base-Base interactions energy: -93.401 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.027 local terms energy: -83.715346 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.030 (S_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: 476 Temperature: 1.250000 Total energy: -176.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.273487 (E_RNA) where: Base-Base interactions energy: -104.222 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.468 local terms energy: -71.583042 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.145 (S_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: 476 Temperature: 1.300000 Total energy: -141.817083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.817083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.817083 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -35.605 Base-Backbone interact. energy: 0.164 local terms energy: -66.208247 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -2.556 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: 476 Temperature: 1.350000 Total energy: -151.565911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.790182 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -40.359 Base-Backbone interact. energy: 0.454 local terms energy: -72.763490 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -325.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.201409 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -86.451 Base-Backbone interact. energy: 1.117 local terms energy: -93.036575 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -288.027363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.138871 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -80.928 Base-Backbone interact. energy: 0.870 local terms energy: -94.394153 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -289.984470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.984470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.984470 (E_RNA) where: Base-Base interactions energy: -186.848 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.417 local terms energy: -102.720265 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -25.717 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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -286.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.934988 (E_RNA) where: Base-Base interactions energy: -190.827 where: short stacking energy: -68.853 Base-Backbone interact. energy: -1.214 local terms energy: -94.894305 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.003 (S_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: 477 Temperature: 1.100000 Total energy: -278.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.311746 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.631 local terms energy: -81.258546 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -17.740 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -172.029006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.029006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.287241 (E_RNA) where: Base-Base interactions energy: -92.700 where: short stacking energy: -45.087 Base-Backbone interact. energy: 1.803 local terms energy: -81.390696 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -10.824 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. 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: -179.245580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.245580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.258290 (E_RNA) where: Base-Base interactions energy: -106.653 where: short stacking energy: -47.480 Base-Backbone interact. energy: -0.584 local terms energy: -72.021749 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.013 (S_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: 477 Temperature: 1.250000 Total energy: -156.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.704869 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.288 local terms energy: -72.616392 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.016 (S_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: 477 Temperature: 1.300000 Total energy: -161.795867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.800273 (E_RNA) where: Base-Base interactions energy: -88.377 where: short stacking energy: -49.675 Base-Backbone interact. energy: 0.659 local terms energy: -74.082397 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -163.447089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.447089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.476813 (E_RNA) where: Base-Base interactions energy: -91.421 where: short stacking energy: -50.603 Base-Backbone interact. energy: -0.094 local terms energy: -71.961952 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -317.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.056817 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -81.788 Base-Backbone interact. energy: -1.033 local terms energy: -100.445428 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -278.275722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.275722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299646 (E_RNA) where: Base-Base interactions energy: -184.131 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.761 local terms energy: -93.407747 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -290.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.937894 (E_RNA) where: Base-Base interactions energy: -206.127 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.719 local terms energy: -84.091906 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -14.268 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -291.775481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.775481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157717 (E_RNA) where: Base-Base interactions energy: -190.149 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.677 local terms energy: -101.331704 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.382 (S_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: 478 Temperature: 1.100000 Total energy: -269.920231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003158 (E_RNA) where: Base-Base interactions energy: -181.951 where: short stacking energy: -64.803 Base-Backbone interact. energy: 2.209 local terms energy: -90.261899 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.083 (S_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: 478 Temperature: 1.150000 Total energy: -167.928284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.928284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.338618 (E_RNA) where: Base-Base interactions energy: -95.385 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.305 local terms energy: -72.648608 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -177.762156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.762156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.762156 (E_RNA) where: Base-Base interactions energy: -99.778 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.180 local terms energy: -77.804469 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -13.317 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -164.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.905782 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.126 local terms energy: -61.720286 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.172 (S_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: 478 Temperature: 1.300000 Total energy: -168.112863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.112863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.178161 (E_RNA) where: Base-Base interactions energy: -98.952 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.140 local terms energy: -69.086218 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.065 (S_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: 478 Temperature: 1.350000 Total energy: -146.124780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.124780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.124780 (E_RNA) where: Base-Base interactions energy: -72.280 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.910 local terms energy: -72.934718 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -2.946 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -319.562535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.562535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.575109 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -80.795 Base-Backbone interact. energy: 0.092 local terms energy: -97.456121 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.013 (S_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: 479 Temperature: 0.950000 Total energy: -297.213975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.213975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.213975 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.675 local terms energy: -89.171445 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -20.246 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: 479 Temperature: 1.000000 Total energy: -280.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.802562 (E_RNA) where: Base-Base interactions energy: -186.363 where: short stacking energy: -74.671 Base-Backbone interact. energy: 1.239 local terms energy: -95.677749 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: -297.669308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733738 (E_RNA) where: Base-Base interactions energy: -199.524 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.443 local terms energy: -97.767298 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.064 (S_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: 479 Temperature: 1.100000 Total energy: -280.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679344 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.108 local terms energy: -91.488519 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -17.282 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -183.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.197506 (E_RNA) where: Base-Base interactions energy: -106.903 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.052 local terms energy: -76.242609 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -175.489338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.489338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552188 (E_RNA) where: Base-Base interactions energy: -102.170 where: short stacking energy: -59.087 Base-Backbone interact. energy: 0.951 local terms energy: -74.333026 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.063 (S_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: 479 Temperature: 1.250000 Total energy: -169.877762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.877762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.877762 (E_RNA) where: Base-Base interactions energy: -91.372 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.289 local terms energy: -78.216922 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -7.760 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -155.728140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.728140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.763907 (E_RNA) where: Base-Base interactions energy: -92.093 where: short stacking energy: -51.860 Base-Backbone interact. energy: -0.221 local terms energy: -63.449919 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.036 (S_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: 479 Temperature: 1.350000 Total energy: -155.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.748541 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.436 local terms energy: -70.041168 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.467 (S_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: 480 Temperature: 0.900000 Total energy: -330.117403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.117403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124643 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.369 local terms energy: -100.793322 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.007 (S_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: 480 Temperature: 0.950000 Total energy: -303.429413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.429413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.429413 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -82.505 Base-Backbone interact. energy: -1.291 local terms energy: -89.168164 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -16.564 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -306.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.989763 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.383 local terms energy: -95.365642 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.087 (S_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: 480 Temperature: 1.050000 Total energy: -256.610656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.610656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.610656 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.047 local terms energy: -85.598730 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -14.142 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: 480 Temperature: 1.100000 Total energy: -278.129063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.129063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.129063 (E_RNA) where: Base-Base interactions energy: -196.482 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.401 local terms energy: -81.246570 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -19.104 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -195.681826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.681826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757772 (E_RNA) where: Base-Base interactions energy: -104.319 where: short stacking energy: -66.034 Base-Backbone interact. energy: 1.374 local terms energy: -92.812582 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -195.363465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.371389 (E_RNA) where: Base-Base interactions energy: -122.400 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.307 local terms energy: -72.663679 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.008 (S_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: 480 Temperature: 1.250000 Total energy: -180.438053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694678 (E_RNA) where: Base-Base interactions energy: -105.531 where: short stacking energy: -48.338 Base-Backbone interact. energy: -0.292 local terms energy: -74.871018 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.257 (S_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: 480 Temperature: 1.300000 Total energy: -163.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.338020 (E_RNA) where: Base-Base interactions energy: -86.368 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.304 local terms energy: -76.665314 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -161.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.412454 (E_RNA) where: Base-Base interactions energy: -91.780 where: short stacking energy: -36.317 Base-Backbone interact. energy: 0.393 local terms energy: -70.026140 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -1.117 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.107 (S_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: 481 Temperature: 0.900000 Total energy: -317.095506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.095506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.095506 (E_RNA) where: Base-Base interactions energy: -226.937 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.335 local terms energy: -89.822972 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -22.993 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -310.536442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536442 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -72.236 Base-Backbone interact. energy: -1.248 local terms energy: -93.178939 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -17.535 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -301.239615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.239615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.239615 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.343 local terms energy: -108.958285 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -281.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.208577 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -73.329 Base-Backbone interact. energy: 0.176 local terms energy: -94.716831 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.017 (S_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: 481 Temperature: 1.100000 Total energy: -250.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.268519 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.069 local terms energy: -94.893829 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.037 (S_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: 481 Temperature: 1.150000 Total energy: -185.662439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.662439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.723566 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.133 local terms energy: -76.858099 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.061 (S_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: 481 Temperature: 1.200000 Total energy: -210.014512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.014512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316670 (E_RNA) where: Base-Base interactions energy: -136.171 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.576 local terms energy: -73.569848 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.302 (S_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: 481 Temperature: 1.250000 Total energy: -163.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.253182 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -41.239 Base-Backbone interact. energy: 0.213 local terms energy: -70.229987 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -148.991569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.991569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.322168 (E_RNA) where: Base-Base interactions energy: -80.113 where: short stacking energy: -41.466 Base-Backbone interact. energy: -1.139 local terms energy: -68.070276 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -153.376669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.376669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.430921 (E_RNA) where: Base-Base interactions energy: -78.183 where: short stacking energy: -30.530 Base-Backbone interact. energy: -0.134 local terms energy: -75.113586 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -312.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275302 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -83.274 Base-Backbone interact. energy: -1.156 local terms energy: -90.357964 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -310.670881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.670881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.716942 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.654 local terms energy: -104.250865 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -290.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.564644 (E_RNA) where: Base-Base interactions energy: -195.762 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.354 local terms energy: -94.448538 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.018 (S_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: 482 Temperature: 1.050000 Total energy: -266.271784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.271784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.294893 (E_RNA) where: Base-Base interactions energy: -176.006 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.450 local terms energy: -89.838121 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -262.213478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.213478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.213478 (E_RNA) where: Base-Base interactions energy: -169.429 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.165 local terms energy: -92.620235 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -24.268 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -195.908034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.908034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.908034 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.129 local terms energy: -86.702465 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -187.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.733498 (E_RNA) where: Base-Base interactions energy: -120.667 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.330 local terms energy: -66.736453 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.055 (S_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: 482 Temperature: 1.250000 Total energy: -191.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.901428 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.070 local terms energy: -70.608641 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -158.612098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.612098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.796940 (E_RNA) where: Base-Base interactions energy: -86.315 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.363 local terms energy: -72.118794 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -146.515905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.515905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.829862 (E_RNA) where: Base-Base interactions energy: -77.291 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.073 local terms energy: -69.465520 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -326.431530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.431530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431530 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.746 local terms energy: -98.838505 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.091 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -322.112056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.112056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.157283 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.493 local terms energy: -84.909983 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -286.043948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.043948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.043948 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.922 local terms energy: -95.570777 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -18.419 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -263.015245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.015245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037397 (E_RNA) where: Base-Base interactions energy: -168.787 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.156 local terms energy: -94.094779 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.022 (S_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: 483 Temperature: 1.100000 Total energy: -268.665955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.665955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.672413 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -69.971 Base-Backbone interact. energy: -1.192 local terms energy: -73.066426 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.006 (S_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: 483 Temperature: 1.150000 Total energy: -212.262595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.262595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.624846 (E_RNA) where: Base-Base interactions energy: -131.713 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.012 local terms energy: -80.900267 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -175.155538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.155538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.266517 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -50.052 Base-Backbone interact. energy: -0.072 local terms energy: -72.216095 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.111 (S_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: 483 Temperature: 1.250000 Total energy: -184.793446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.804199 (E_RNA) where: Base-Base interactions energy: -118.588 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.480 local terms energy: -65.736547 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -154.521750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.521750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.527315 (E_RNA) where: Base-Base interactions energy: -88.801 where: short stacking energy: -52.934 Base-Backbone interact. energy: -0.661 local terms energy: -65.065326 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -151.304351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.304351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.318921 (E_RNA) where: Base-Base interactions energy: -80.326 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.430 local terms energy: -70.562704 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -314.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.599925 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -81.503 Base-Backbone interact. energy: -1.196 local terms energy: -100.452664 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -19.363 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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -323.162334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.229920 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -82.775 Base-Backbone interact. energy: -1.286 local terms energy: -100.804291 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -271.316833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.638583 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.094 local terms energy: -98.770068 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -281.707477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.707477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.715806 (E_RNA) where: Base-Base interactions energy: -181.173 where: short stacking energy: -87.663 Base-Backbone interact. energy: 0.259 local terms energy: -100.802522 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.008 (S_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: 484 Temperature: 1.100000 Total energy: -305.626703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.626703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637512 (E_RNA) where: Base-Base interactions energy: -232.525 where: short stacking energy: -74.549 Base-Backbone interact. energy: 2.903 local terms energy: -76.015311 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.011 (S_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: 484 Temperature: 1.150000 Total energy: -212.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971771 (E_RNA) where: Base-Base interactions energy: -120.532 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.180 local terms energy: -92.259665 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.027 (S_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: 484 Temperature: 1.200000 Total energy: -169.466976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.466976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.566070 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -59.766 Base-Backbone interact. energy: 1.756 local terms energy: -73.938513 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.099 (S_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: 484 Temperature: 1.250000 Total energy: -158.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.233614 (E_RNA) where: Base-Base interactions energy: -95.963 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.433 local terms energy: -61.837986 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.003 (S_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: 484 Temperature: 1.300000 Total energy: -178.271476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.271476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.765863 (E_RNA) where: Base-Base interactions energy: -105.141 where: short stacking energy: -48.902 Base-Backbone interact. energy: -0.239 local terms energy: -73.386143 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -145.194726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.194726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.198646 (E_RNA) where: Base-Base interactions energy: -74.754 where: short stacking energy: -38.336 Base-Backbone interact. energy: 0.513 local terms energy: -70.957336 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -322.404053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.404053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.416470 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -79.726 Base-Backbone interact. energy: -1.587 local terms energy: -101.171124 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -322.708481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.708481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.809610 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.145 local terms energy: -99.356311 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -267.837661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.837661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.007229 (E_RNA) where: Base-Base interactions energy: -170.774 where: short stacking energy: -78.293 Base-Backbone interact. energy: 1.492 local terms energy: -98.724671 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.170 (S_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: 485 Temperature: 1.050000 Total energy: -312.632919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.632919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655929 (E_RNA) where: Base-Base interactions energy: -224.066 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.742 local terms energy: -87.847999 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -285.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.299739 (E_RNA) where: Base-Base interactions energy: -179.991 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.858 local terms energy: -104.450282 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -26.097 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -204.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.452615 (E_RNA) where: Base-Base interactions energy: -125.750 where: short stacking energy: -74.938 Base-Backbone interact. energy: 3.545 local terms energy: -82.247995 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.009 (S_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: 485 Temperature: 1.200000 Total energy: -173.958469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.958469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.048621 (E_RNA) where: Base-Base interactions energy: -101.841 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.301 local terms energy: -71.906983 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -171.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743676 (E_RNA) where: Base-Base interactions energy: -109.658 where: short stacking energy: -49.649 Base-Backbone interact. energy: -0.119 local terms energy: -61.966205 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.111 (S_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: 485 Temperature: 1.300000 Total energy: -153.769051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.769051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.769051 (E_RNA) where: Base-Base interactions energy: -82.689 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.065 local terms energy: -71.015300 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -4.155 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -164.790723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.790723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.796889 (E_RNA) where: Base-Base interactions energy: -88.147 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.156 local terms energy: -76.494082 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.006 (S_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: 486 Temperature: 0.900000 Total energy: -322.975717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.053489 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.798 local terms energy: -94.875707 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.078 (S_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: 486 Temperature: 0.950000 Total energy: -302.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.248284 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.729 local terms energy: -93.703410 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -313.637720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637720 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.772 local terms energy: -94.318863 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -21.645 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -259.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685947 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.373 local terms energy: -89.537663 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.002 (S_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: 486 Temperature: 1.100000 Total energy: -206.158631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.403286 (E_RNA) where: Base-Base interactions energy: -122.292 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.478 local terms energy: -83.633802 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.245 (S_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: 486 Temperature: 1.150000 Total energy: -261.007894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.007894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.166390 (E_RNA) where: Base-Base interactions energy: -169.580 where: short stacking energy: -78.138 Base-Backbone interact. energy: -0.132 local terms energy: -91.454603 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.158 (S_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: 486 Temperature: 1.200000 Total energy: -168.447399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.447399 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -48.600 Base-Backbone interact. energy: -0.022 local terms energy: -80.685883 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -11.983 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -153.044016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.044016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.113509 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.026 local terms energy: -76.308276 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -163.388256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.388256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.442977 (E_RNA) where: Base-Base interactions energy: -94.577 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.056 local terms energy: -68.810405 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.055 (S_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: 486 Temperature: 1.350000 Total energy: -152.790834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.790834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.835396 (E_RNA) where: Base-Base interactions energy: -79.218 where: short stacking energy: -40.072 Base-Backbone interact. energy: 0.305 local terms energy: -73.922522 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.045 (S_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: 487 Temperature: 0.900000 Total energy: -322.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.220247 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.692 local terms energy: -97.364527 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.031 (S_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: 487 Temperature: 0.950000 Total energy: -323.384271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.406796 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.285 local terms energy: -90.090062 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.023 (S_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: 487 Temperature: 1.000000 Total energy: -299.538141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.538141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.541824 (E_RNA) where: Base-Base interactions energy: -204.159 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.395 local terms energy: -94.987776 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.004 (S_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: 487 Temperature: 1.050000 Total energy: -260.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.207743 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.570 local terms energy: -93.007898 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.023 (S_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: 487 Temperature: 1.100000 Total energy: -195.329924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.329924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.329924 (E_RNA) where: Base-Base interactions energy: -109.630 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.161 local terms energy: -85.539204 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -262.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.269961 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -75.876 Base-Backbone interact. energy: -1.944 local terms energy: -89.490764 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.095 (S_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: 487 Temperature: 1.200000 Total energy: -167.974366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.974366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.220918 (E_RNA) where: Base-Base interactions energy: -95.589 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.302 local terms energy: -72.329739 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -159.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.294575 (E_RNA) where: Base-Base interactions energy: -93.497 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.106 local terms energy: -65.692064 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.033 (S_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: 487 Temperature: 1.300000 Total energy: -156.752013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.752013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.766737 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -37.843 Base-Backbone interact. energy: 0.593 local terms energy: -76.987309 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.015 (S_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: 487 Temperature: 1.350000 Total energy: -158.916667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.931719 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -42.305 Base-Backbone interact. energy: 0.725 local terms energy: -73.030555 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.015 (S_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: 488 Temperature: 0.900000 Total energy: -328.479688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479688 (E_RNA) where: Base-Base interactions energy: -223.601 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.756 local terms energy: -104.123285 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -19.221 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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -329.800820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.885339 (E_RNA) where: Base-Base interactions energy: -235.808 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.363 local terms energy: -93.714451 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.085 (S_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: 488 Temperature: 1.000000 Total energy: -300.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.638170 (E_RNA) where: Base-Base interactions energy: -208.181 where: short stacking energy: -76.325 Base-Backbone interact. energy: 1.204 local terms energy: -93.660902 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.022 (S_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: 488 Temperature: 1.050000 Total energy: -256.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.743541 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -74.711 Base-Backbone interact. energy: -1.410 local terms energy: -96.075718 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -267.134875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.175650 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -70.839 Base-Backbone interact. energy: -1.299 local terms energy: -82.724340 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.041 (S_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: 488 Temperature: 1.150000 Total energy: -178.021285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.021285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.087556 (E_RNA) where: Base-Base interactions energy: -101.971 where: short stacking energy: -56.976 Base-Backbone interact. energy: -0.909 local terms energy: -75.207386 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -168.720309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.720309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.903789 (E_RNA) where: Base-Base interactions energy: -87.747 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.735 local terms energy: -80.421701 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.183 (S_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: 488 Temperature: 1.250000 Total energy: -169.426800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.426800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470003 (E_RNA) where: Base-Base interactions energy: -95.777 where: short stacking energy: -49.338 Base-Backbone interact. energy: 2.044 local terms energy: -75.737279 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.043 (S_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: 488 Temperature: 1.300000 Total energy: -159.269566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.269566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.269566 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.565 local terms energy: -72.037348 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -8.391 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -135.842192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.842192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.869123 (E_RNA) where: Base-Base interactions energy: -78.926 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.200 local terms energy: -56.744097 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: 9.340 Dist. restrs. and SS energy: 0.027 (S_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: 489 Temperature: 0.900000 Total energy: -319.399594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.399594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.412348 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.766 local terms energy: -100.304754 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -325.759507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.772945 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.553 local terms energy: -94.578096 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.013 (S_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: 489 Temperature: 1.000000 Total energy: -300.085378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.085378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.085378 (E_RNA) where: Base-Base interactions energy: -213.798 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.935 local terms energy: -85.352353 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -14.748 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -273.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514118 (E_RNA) where: Base-Base interactions energy: -181.911 where: short stacking energy: -73.128 Base-Backbone interact. energy: 0.434 local terms energy: -92.037320 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -20.889 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -259.895863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.895863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134546 (E_RNA) where: Base-Base interactions energy: -163.539 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.850 local terms energy: -95.745553 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -178.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.256838 (E_RNA) where: Base-Base interactions energy: -98.924 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.356 local terms energy: -78.977537 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.185 (S_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: 489 Temperature: 1.200000 Total energy: -174.386533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.386533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.643807 (E_RNA) where: Base-Base interactions energy: -100.487 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.041 local terms energy: -74.116432 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -177.285015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.285015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.323456 (E_RNA) where: Base-Base interactions energy: -95.713 where: short stacking energy: -55.287 Base-Backbone interact. energy: -0.418 local terms energy: -81.192375 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.038 (S_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: 489 Temperature: 1.300000 Total energy: -172.693312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.693312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.693312 (E_RNA) where: Base-Base interactions energy: -105.829 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.012 local terms energy: -66.851889 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -10.394 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -149.765255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.765255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.765255 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -43.746 Base-Backbone interact. energy: -0.155 local terms energy: -68.883693 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -7.267 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: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -328.731550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.731550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.489726 (E_RNA) where: Base-Base interactions energy: -228.521 where: short stacking energy: -81.995 Base-Backbone interact. energy: -3.083 local terms energy: -97.885909 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.758 (S_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: 490 Temperature: 0.950000 Total energy: -328.792259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850077 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.400 local terms energy: -96.534028 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -284.793702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842523 (E_RNA) where: Base-Base interactions energy: -181.655 where: short stacking energy: -78.872 Base-Backbone interact. energy: 0.670 local terms energy: -103.856758 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -292.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.472323 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.665 local terms energy: -82.165841 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -268.681931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.681931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.790644 (E_RNA) where: Base-Base interactions energy: -179.332 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.765 local terms energy: -88.693969 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -177.666968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.666968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.734194 (E_RNA) where: Base-Base interactions energy: -97.658 where: short stacking energy: -42.699 Base-Backbone interact. energy: -0.098 local terms energy: -79.978466 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.067 (S_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: 490 Temperature: 1.200000 Total energy: -177.459749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.459749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.461845 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.607 local terms energy: -74.129826 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -170.490070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.490070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.795325 (E_RNA) where: Base-Base interactions energy: -101.418 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.326 local terms energy: -69.051710 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.305 (S_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: 490 Temperature: 1.300000 Total energy: -160.843049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.843049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.340310 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -40.785 Base-Backbone interact. energy: -0.375 local terms energy: -74.583823 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.497 (S_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: 490 Temperature: 1.350000 Total energy: -157.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878550 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -44.795 Base-Backbone interact. energy: 2.080 local terms energy: -76.500107 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.201 (S_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: 491 Temperature: 0.900000 Total energy: -317.974275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.974275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.974275 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -76.773 Base-Backbone interact. energy: -1.047 local terms energy: -107.419917 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -322.169727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.169727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.294611 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.769 local terms energy: -101.013310 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -278.542777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.542777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699241 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.030 local terms energy: -98.463703 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.156 (S_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: 491 Temperature: 1.050000 Total energy: -297.269032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.269032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.601526 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.833 local terms energy: -90.785263 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -262.797729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.797729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.861256 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.294 local terms energy: -92.024979 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.064 (S_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: 491 Temperature: 1.150000 Total energy: -176.042869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.042869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.184740 (E_RNA) where: Base-Base interactions energy: -91.151 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.269 local terms energy: -84.764789 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. 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: -164.876659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.876659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.313944 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -44.728 Base-Backbone interact. energy: 0.491 local terms energy: -74.079046 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -174.450497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.450497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.450497 (E_RNA) where: Base-Base interactions energy: -96.317 where: short stacking energy: -52.474 Base-Backbone interact. energy: -0.113 local terms energy: -78.020068 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -12.038 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -159.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904235 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.303 local terms energy: -74.908148 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.047 (S_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: 491 Temperature: 1.350000 Total energy: -156.562616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.562616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.709838 (E_RNA) where: Base-Base interactions energy: -81.760 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.323 local terms energy: -74.626921 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.147 (S_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: 492 Temperature: 0.900000 Total energy: -322.635157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.635157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.699269 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -76.600 Base-Backbone interact. energy: -1.150 local terms energy: -96.440587 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -329.533455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.533455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.533455 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.137 local terms energy: -97.641861 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -21.969 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -305.981419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.981419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.981419 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.734 local terms energy: -90.760571 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -16.516 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -283.571239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.571239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628580 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.558 local terms energy: -92.983447 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -268.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.950101 (E_RNA) where: Base-Base interactions energy: -179.509 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.913 local terms energy: -88.527740 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.181 (S_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: 492 Temperature: 1.150000 Total energy: -190.111488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.111488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.210876 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.357 local terms energy: -87.460122 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -186.288538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.288538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.334840 (E_RNA) where: Base-Base interactions energy: -103.342 where: short stacking energy: -57.187 Base-Backbone interact. energy: -0.838 local terms energy: -82.155282 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.046 (S_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: 492 Temperature: 1.250000 Total energy: -173.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.351016 (E_RNA) where: Base-Base interactions energy: -104.746 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.288 local terms energy: -68.317239 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -13.851 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: 492 Temperature: 1.300000 Total energy: -153.406831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.579444 (E_RNA) where: Base-Base interactions energy: -82.130 where: short stacking energy: -48.130 Base-Backbone interact. energy: 1.618 local terms energy: -73.067045 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.173 (S_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: 492 Temperature: 1.350000 Total energy: -159.488858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.514086 (E_RNA) where: Base-Base interactions energy: -91.041 where: short stacking energy: -52.457 Base-Backbone interact. energy: 1.633 local terms energy: -70.105902 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.025 (S_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: 493 Temperature: 0.900000 Total energy: -325.823077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.823077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902543 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.903 local terms energy: -86.767544 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -320.853359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.853359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874543 (E_RNA) where: Base-Base interactions energy: -227.285 where: short stacking energy: -82.665 Base-Backbone interact. energy: 0.048 local terms energy: -93.638207 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.021 (S_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: 493 Temperature: 1.000000 Total energy: -297.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.646568 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.518 local terms energy: -86.184086 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -16.733 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -275.006887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.006887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.099517 (E_RNA) where: Base-Base interactions energy: -184.559 where: short stacking energy: -83.701 Base-Backbone interact. energy: -2.700 local terms energy: -87.840811 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. 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: -268.963288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.963288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964539 (E_RNA) where: Base-Base interactions energy: -177.411 where: short stacking energy: -75.562 Base-Backbone interact. energy: 1.387 local terms energy: -92.939934 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.001 (S_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: 493 Temperature: 1.150000 Total energy: -176.985264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.985264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.114662 (E_RNA) where: Base-Base interactions energy: -89.400 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.776 local terms energy: -86.939217 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -168.655504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.655504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.788895 (E_RNA) where: Base-Base interactions energy: -100.289 where: short stacking energy: -54.738 Base-Backbone interact. energy: 0.879 local terms energy: -69.379049 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.133 (S_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: 493 Temperature: 1.250000 Total energy: -177.448965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.448965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545490 (E_RNA) where: Base-Base interactions energy: -105.489 where: short stacking energy: -57.619 Base-Backbone interact. energy: 0.959 local terms energy: -73.014733 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.097 (S_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: 493 Temperature: 1.300000 Total energy: -133.875715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.875715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.267602 (E_RNA) where: Base-Base interactions energy: -66.395 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.383 local terms energy: -67.489973 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.392 (S_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: 493 Temperature: 1.350000 Total energy: -140.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008284 (E_RNA) where: Base-Base interactions energy: -84.081 where: short stacking energy: -35.113 Base-Backbone interact. energy: 1.758 local terms energy: -58.685346 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.117 (S_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: 494 Temperature: 0.900000 Total energy: -308.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.540735 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.019 local terms energy: -91.967951 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.079 (S_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: -327.236940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.236940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322368 (E_RNA) where: Base-Base interactions energy: -224.383 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.387 local terms energy: -102.551920 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.085 (S_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: 494 Temperature: 1.000000 Total energy: -309.086107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.292804 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -76.451 Base-Backbone interact. energy: 1.643 local terms energy: -90.099074 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.207 (S_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: 494 Temperature: 1.050000 Total energy: -274.848579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.848579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852701 (E_RNA) where: Base-Base interactions energy: -179.348 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.478 local terms energy: -95.027101 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -271.841931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.841931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.845680 (E_RNA) where: Base-Base interactions energy: -178.784 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.199 local terms energy: -92.862725 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.004 (S_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: 494 Temperature: 1.150000 Total energy: -179.198499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.322387 (E_RNA) where: Base-Base interactions energy: -100.167 where: short stacking energy: -59.239 Base-Backbone interact. energy: 0.725 local terms energy: -79.879765 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -181.061026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.061026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.133083 (E_RNA) where: Base-Base interactions energy: -113.746 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.199 local terms energy: -67.188149 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.072 (S_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: 494 Temperature: 1.250000 Total energy: -177.845330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.845330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.900625 (E_RNA) where: Base-Base interactions energy: -99.765 where: short stacking energy: -59.929 Base-Backbone interact. energy: 3.259 local terms energy: -81.395456 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.055 (S_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: 494 Temperature: 1.300000 Total energy: -160.159612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.203057 (E_RNA) where: Base-Base interactions energy: -93.811 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.233 local terms energy: -66.159881 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.043 (S_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: 494 Temperature: 1.350000 Total energy: -158.106884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.106884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153103 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -53.071 Base-Backbone interact. energy: 1.536 local terms energy: -66.752753 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.046 (S_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: 495 Temperature: 0.900000 Total energy: -312.104832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.104832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.117897 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.502 local terms energy: -92.518817 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.013 (S_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: 495 Temperature: 0.950000 Total energy: -320.402052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.482447 (E_RNA) where: Base-Base interactions energy: -229.496 where: short stacking energy: -79.540 Base-Backbone interact. energy: 0.641 local terms energy: -91.627101 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.080 (S_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: 495 Temperature: 1.000000 Total energy: -314.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.213317 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -73.427 Base-Backbone interact. energy: -1.536 local terms energy: -96.035878 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -274.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.961570 (E_RNA) where: Base-Base interactions energy: -176.126 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.336 local terms energy: -98.499559 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.012 (S_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: 495 Temperature: 1.100000 Total energy: -260.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.431709 (E_RNA) where: Base-Base interactions energy: -173.780 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.293 local terms energy: -86.358828 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.128 (S_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: 495 Temperature: 1.150000 Total energy: -184.462566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.462566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462566 (E_RNA) where: Base-Base interactions energy: -94.893 where: short stacking energy: -52.648 Base-Backbone interact. energy: 0.369 local terms energy: -89.938706 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -14.548 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -167.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.366982 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.285 local terms energy: -83.938063 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.019 (S_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: 495 Temperature: 1.250000 Total energy: -152.386268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.636968 (E_RNA) where: Base-Base interactions energy: -95.056 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.272 local terms energy: -57.308860 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -146.424463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.424463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.439454 (E_RNA) where: Base-Base interactions energy: -74.536 where: short stacking energy: -36.920 Base-Backbone interact. energy: -0.417 local terms energy: -71.486791 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.015 (S_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: 495 Temperature: 1.350000 Total energy: -161.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.551431 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -42.277 Base-Backbone interact. energy: -0.175 local terms energy: -73.893398 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.272 (S_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: 496 Temperature: 0.900000 Total energy: -324.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.422616 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.580 local terms energy: -102.332189 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -329.202280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.234780 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.581 local terms energy: -98.555454 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.032 (S_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: 496 Temperature: 1.000000 Total energy: -297.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.534547 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.735 local terms energy: -88.199135 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -15.071 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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -275.460544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.460544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.460544 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -76.241 Base-Backbone interact. energy: 0.195 local terms energy: -87.142175 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -22.032 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -278.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.721356 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.494 local terms energy: -84.540855 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.089 (S_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: 496 Temperature: 1.150000 Total energy: -184.683172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.683172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.684729 (E_RNA) where: Base-Base interactions energy: -99.595 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.680 local terms energy: -84.410119 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.002 (S_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: 496 Temperature: 1.200000 Total energy: -181.716906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.716906 (E_RNA) where: Base-Base interactions energy: -103.023 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.244 local terms energy: -78.450114 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -164.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817710 (E_RNA) where: Base-Base interactions energy: -96.815 where: short stacking energy: -49.816 Base-Backbone interact. energy: -0.103 local terms energy: -67.899740 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.077 (S_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: 496 Temperature: 1.300000 Total energy: -173.027477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.027477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.097079 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -52.442 Base-Backbone interact. energy: -1.581 local terms energy: -80.464844 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -128.915781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.915781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.133807 (E_RNA) where: Base-Base interactions energy: -64.317 where: short stacking energy: -34.171 Base-Backbone interact. energy: 1.251 local terms energy: -66.068008 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.218 (S_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: 497 Temperature: 0.900000 Total energy: -320.275078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.275078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275078 (E_RNA) where: Base-Base interactions energy: -234.116 where: short stacking energy: -79.924 Base-Backbone interact. energy: 0.660 local terms energy: -86.818666 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -319.521781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.521781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.537764 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -82.117 Base-Backbone interact. energy: -2.122 local terms energy: -93.598347 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.016 (S_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: 497 Temperature: 1.000000 Total energy: -290.359349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.359349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359349 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -69.730 Base-Backbone interact. energy: 0.443 local terms energy: -87.283933 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -15.197 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -274.213672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.213672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.263207 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -83.561 Base-Backbone interact. energy: 0.590 local terms energy: -87.942428 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -277.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688345 (E_RNA) where: Base-Base interactions energy: -187.279 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.497 local terms energy: -89.912852 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -179.179836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.179836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.234020 (E_RNA) where: Base-Base interactions energy: -99.876 where: short stacking energy: -59.996 Base-Backbone interact. energy: 1.093 local terms energy: -80.451573 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.054 (S_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: 497 Temperature: 1.200000 Total energy: -173.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.169442 (E_RNA) where: Base-Base interactions energy: -108.693 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.078 local terms energy: -64.398700 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -8.917 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: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -158.825591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.825591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.403012 (E_RNA) where: Base-Base interactions energy: -71.856 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.098 local terms energy: -87.449656 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.577 (S_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: 497 Temperature: 1.300000 Total energy: -162.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.122739 (E_RNA) where: Base-Base interactions energy: -88.921 where: short stacking energy: -45.171 Base-Backbone interact. energy: 0.937 local terms energy: -74.138377 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -9.677 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -157.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.823470 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -45.179 Base-Backbone interact. energy: -0.075 local terms energy: -79.077573 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.078 (S_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: 498 Temperature: 0.900000 Total energy: -316.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.009330 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.983 local terms energy: -99.688279 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.082 (S_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: 498 Temperature: 0.950000 Total energy: -317.119630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.119630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.277255 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -82.932 Base-Backbone interact. energy: 0.054 local terms energy: -102.544410 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -283.018228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.018228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.100909 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.312 local terms energy: -96.418712 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.083 (S_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: 498 Temperature: 1.050000 Total energy: -282.123591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.123591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310350 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -77.814 Base-Backbone interact. energy: 0.042 local terms energy: -87.129126 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -265.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.125103 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.362 local terms energy: -79.504685 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.012 (S_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: 498 Temperature: 1.150000 Total energy: -177.711709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.711709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.979143 (E_RNA) where: Base-Base interactions energy: -95.579 where: short stacking energy: -55.091 Base-Backbone interact. energy: -0.012 local terms energy: -82.387553 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.267 (S_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: -183.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.676239 (E_RNA) where: Base-Base interactions energy: -110.518 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.279 local terms energy: -72.879927 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -174.128584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.128584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.321245 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -55.114 Base-Backbone interact. energy: 0.763 local terms energy: -75.792467 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -146.103535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140872 (E_RNA) where: Base-Base interactions energy: -80.957 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.073 local terms energy: -65.110814 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.037 (S_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: 498 Temperature: 1.350000 Total energy: -156.378932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.378932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.825766 (E_RNA) where: Base-Base interactions energy: -87.254 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.574 local terms energy: -68.997923 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.447 (S_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: 499 Temperature: 0.900000 Total energy: -322.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.184704 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -83.423 Base-Backbone interact. energy: 2.617 local terms energy: -88.713526 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.169 (S_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: 499 Temperature: 0.950000 Total energy: -320.690786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.690786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700001 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -83.044 Base-Backbone interact. energy: 0.661 local terms energy: -96.669947 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -291.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981297 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -82.252 Base-Backbone interact. energy: -0.413 local terms energy: -99.186174 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.023 (S_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: 499 Temperature: 1.050000 Total energy: -265.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.789089 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -76.723 Base-Backbone interact. energy: 0.174 local terms energy: -85.198188 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -16.979 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: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -269.106368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.106368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.183831 (E_RNA) where: Base-Base interactions energy: -194.551 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.359 local terms energy: -74.273910 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -188.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.742133 (E_RNA) where: Base-Base interactions energy: -106.476 where: short stacking energy: -48.581 Base-Backbone interact. energy: -1.333 local terms energy: -80.933691 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -166.066398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.135190 (E_RNA) where: Base-Base interactions energy: -94.947 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.338 local terms energy: -71.526775 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.069 (S_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: 499 Temperature: 1.250000 Total energy: -146.761091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.761091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.057067 (E_RNA) where: Base-Base interactions energy: -77.800 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.714 local terms energy: -68.542135 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -150.947653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.073698 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.180 local terms energy: -78.773054 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.126 (S_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: 499 Temperature: 1.350000 Total energy: -156.951293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.951293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.021097 (E_RNA) where: Base-Base interactions energy: -85.651 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.406 local terms energy: -70.963566 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.070 (S_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: 500 Temperature: 0.900000 Total energy: -307.657460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.698531 (E_RNA) where: Base-Base interactions energy: -213.010 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.342 local terms energy: -94.346363 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -325.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.176167 (E_RNA) where: Base-Base interactions energy: -234.671 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.944 local terms energy: -89.560640 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -18.423 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: 500 Temperature: 1.000000 Total energy: -280.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.420603 (E_RNA) where: Base-Base interactions energy: -179.535 where: short stacking energy: -79.559 Base-Backbone interact. energy: -0.404 local terms energy: -100.481608 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.164 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -281.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.717094 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.279 local terms energy: -89.692765 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.001 (S_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: 500 Temperature: 1.100000 Total energy: -270.582025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606134 (E_RNA) where: Base-Base interactions energy: -182.107 where: short stacking energy: -77.983 Base-Backbone interact. energy: 0.896 local terms energy: -89.394207 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -187.616721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.616721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.616721 (E_RNA) where: Base-Base interactions energy: -106.271 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.169 local terms energy: -81.176360 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -15.872 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -163.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.261442 (E_RNA) where: Base-Base interactions energy: -84.975 where: short stacking energy: -54.702 Base-Backbone interact. energy: 1.420 local terms energy: -80.705951 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -173.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.876786 (E_RNA) where: Base-Base interactions energy: -93.610 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.071 local terms energy: -80.195257 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.388 (S_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: 500 Temperature: 1.300000 Total energy: -157.738459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.738459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.744953 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.117 local terms energy: -68.877550 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.006 (S_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: 500 Temperature: 1.350000 Total energy: -149.814745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.814745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.117911 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.247 local terms energy: -69.734418 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.303 (S_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: 501 Temperature: 0.900000 Total energy: -314.159478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223310 (E_RNA) where: Base-Base interactions energy: -214.981 where: short stacking energy: -83.352 Base-Backbone interact. energy: -1.006 local terms energy: -98.236102 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -332.567482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591497 (E_RNA) where: Base-Base interactions energy: -238.622 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.866 local terms energy: -93.103065 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -288.108792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.108792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.153441 (E_RNA) where: Base-Base interactions energy: -194.151 where: short stacking energy: -76.936 Base-Backbone interact. energy: 1.774 local terms energy: -95.776363 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -280.977832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977832 (E_RNA) where: Base-Base interactions energy: -185.011 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.260 local terms energy: -95.707368 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.768 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -273.394313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.394313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.578815 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -67.508 Base-Backbone interact. energy: 0.280 local terms energy: -86.198849 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. 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: -196.166466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.166466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.279288 (E_RNA) where: Base-Base interactions energy: -122.671 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.368 local terms energy: -73.239454 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. 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: -169.875383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875383 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -48.285 Base-Backbone interact. energy: 0.509 local terms energy: -80.797222 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -163.314197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.314197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342939 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.358 local terms energy: -69.777227 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -155.912473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.912473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.994473 (E_RNA) where: Base-Base interactions energy: -86.889 where: short stacking energy: -39.547 Base-Backbone interact. energy: -0.427 local terms energy: -68.678589 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.082 (S_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: 501 Temperature: 1.350000 Total energy: -154.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926593 (E_RNA) where: Base-Base interactions energy: -92.501 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.278 local terms energy: -62.147954 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19657781 moves confirmed later: 23100528 all moves confirmed: 42758309 percent of confirmed moves: 5.344789 current total energy: -286.271793 recalc. total energy: -286.271793 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 23268578 moves confirmed later: 27783661 all moves confirmed: 51052239 percent of confirmed moves: 6.381530 current total energy: -273.470053 recalc. total energy: -273.470053 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20282927 moves confirmed later: 23789990 all moves confirmed: 44072917 percent of confirmed moves: 5.509115 current total energy: -259.034691 recalc. total energy: -259.034691 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21022791 moves confirmed later: 24816802 all moves confirmed: 45839593 percent of confirmed moves: 5.729949 current total energy: -225.524790 recalc. total energy: -225.524790 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29806494 moves confirmed later: 36419232 all moves confirmed: 66225726 percent of confirmed moves: 8.278216 current total energy: -161.970235 recalc. total energy: -161.970235 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16984033 moves confirmed later: 19663945 all moves confirmed: 36647978 percent of confirmed moves: 4.580997 current total energy: -210.659652 recalc. total energy: -210.659652 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30065936 moves confirmed later: 36712063 all moves confirmed: 66777999 percent of confirmed moves: 8.347250 current total energy: -90.326035 recalc. total energy: -90.326035 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19060122 moves confirmed later: 22288124 all moves confirmed: 41348246 percent of confirmed moves: 5.168531 current total energy: -94.929149 recalc. total energy: -94.929149 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30392010 moves confirmed later: 37226070 all moves confirmed: 67618080 percent of confirmed moves: 8.452260 current total energy: -123.770914 recalc. total energy: -123.770914 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25006182 moves confirmed later: 30064667 all moves confirmed: 55070849 percent of confirmed moves: 6.883856 current total energy: -102.526190 recalc. total energy: -102.526190 out arg RESULTS//1/G20.31-60-ef05ece8_01 Time of doing 8000000 iterations: 3486.128 seconds